2-Mercaptobenzothiazole
C7H5NS2, 167.258 g/mol. Its structure, the values that were measured, the values that were calculated, and where each one came from.
Identifiers
- Molecular formula
- C₇H₅NS₂
- Molecular weight
- 167.258 g/mol
- Exact mass
- 166.986341 g/mol
- IUPAC name
- 1,3-benzothiazole-2-thiol
- Sc1nc2ccccc2s1
- InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
- YXIWHUQXZSMYRE-UHFFFAOYSA-N
Measured properties
Values somebody obtained from a sample and published. Where two sources report the same property they are both shown, in the units each used — a disagreement between them is information, and averaging it away would be inventing a number neither one gave.
- Boiling Point
- Decomposes (NTP, 1992)
- Not determinable experimentally by EU Method A.2 (Boiling Temperature) due to overlapping endothermic and exothermic reactions.
- Melting Point
- 351 to 358 °F (NTP, 1992)
- 180.2-181.7 °C
- MP: 170-173 °C /Technical mercaptobenzothiazole/
- 177 - 179 °C
- 180-182 °C
- 181 °C
- Flash Point
- 392 °F (NTP, 1992)
- 392 °F
- 243 °C
- Solubility
- less than 1 mg/mL at 66 °F (NTP, 1992)
- In water at 25 °C, 51 mg/L (pH 5), 118 mg/L (pH 7), 900 mg/L (pH 9)
- In pure water, 120 mg/L at 24 °C; in buffered creek water at 24 °C, 190 mg/L (pH 6.5), 230 mg/l (pH 7.5), 260 mg/L (pH 8.5)
- Solubility at 25 °C (g/100 mL) in alcohol: 2.0; ether 1.0; acetone 10.0; benzene 1.0; carbon tetrachloride <0.2; naphtha <0.5. Moderately soluble in glacial acetic acid. Soluble in alkalies and alkali carbonate solutions
- Soluble in dilute caustic soda, alcohol, acetone, benzene, chloroform; insoluble in water and gasoline.
- For more Solubility (Complete) data for 2-MERCAPTOBENZOTHIAZOLE (6 total), please visit the HSDB record page.
- 0.12 mg/mL at 24 °C
- Solubility in water, g/100ml at 20 °C: 0.01 (very poor)
- Density
- 1.42 at 68 °F (NTP, 1992) - Denser than water; will sink
- 1.42 g/cu cm at 20 °C
- 1.42 g/cm³
- 1.42 @ 20°C
- Vapor Pressure
- 0.000464 [mmHg]
- 2.25X10-8 mm Hg at 20 °C; <1.9X10-6 mm Hg at 25 °C
- LogP
- log Kow = 2.41
- 2.42
- 2.41
- 2.41
Calculated properties
Derived from the structure rather than from a sample. These are reproducible and they are not measurements: a calculated partition coefficient and a measured one can differ by a long way, and where both exist they are listed apart on purpose.
- Molecular weight
- 167.3 g/mol
- Exact mass
- 166.98634151 Da
- XLogP3
- 2.7
- Polar surface area
- 42.1 Ų
- Complexity
- 129
- H-bond donors
- 1
- H-bond acceptors
- 3
- logP
- 2.585
- Topological polar surface area
- 12.89 Ų
- H-bond donors
- 1
- H-bond acceptors
- 3
- Rotatable bonds
- 0
- Molar refractivity
- 46.872 cm³/mol
- Fraction sp³ carbons
- 0
- QED drug-likeness
- 0.595
What it is made of
Structure
- Heavy atoms, hydrogen excluded
- 10
- Total atoms, hydrogen included
- 15
- Rings
- 2
- Aromatic rings
- 2
- Stereocentres
- 0
- Formal charge
- 0
Functional groups
Thiol
Aromatic ring
Aromatic ring (five-membered)
The molecule in three dimensions
The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.
Reactions it appears in
Other names for it
The systematic name on this record is 1,3-benzothiazole-2-thiol.
The sources also call it 2-Benzothiazolethiol, Captax, 1,3-Benzothiazole-2-thiol, Benzothiazolethiol, MERCAPTOBENZOTHIAZOLE, 2(3H)-Benzothiazolethione, Dermacid, Kaptax, Mertax, Thiotax, Rotax, Accelerator M.
Structurally related
Molecules sharing this formula, or whose fingerprint is at least 40% similar to this one. Similarity is Tanimoto on Morgan fingerprints over this library only — it is a measure of structural overlap, not of how alike they behave.
Where these values came from
chemistry engine
What this page does not claim
The identifiers are what the source record holds, copied rather than recomputed. Measured values are reported as their source gave them, units and all; calculated values are marked as calculated and are not measurements. Where a field is absent the page says so, because a blank cell reads as a zero and a guessed value reads as a fact.
Nothing here is a hazard assessment, a purity statement or advice about handling a sample. A flash point quoted from a safety database is a number somebody published, not a judgement by us about whether this molecule is safe for what you intend.