Toluene-3,4-dithiol

C₇H₈S₂CAS 496-74-2156.26 g/mol

Open in Covalent MOL file

Thiol

Properties

Molecular formula: C₇H₈S₂
Molar mass: 156.26 g/mol
Exact mass: 156.0067 Da
Melting point: 29 °C
Boiling point: 185–187 °C (at 84 Torr)
logP: 2.57Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 0

Hazards

Danger

H302 Harmful if swallowed93.5% of notifiers
H315 Causes skin irritation93.5% of notifiers
H318 Causes serious eye damage84.8% of notifiers
H335 May cause respiratory irritation91.3% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

496-74-2

SMILES

Cc1ccc(S)c(S)c1

InChIKey

NIAAGQAEVGMHPM-UHFFFAOYSA-N

InChI

InChI=1S/C7H8S2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

12 names

1,2-Benzenedithiol, 4-methyl-
4-Methyl-1,2-benzenedithiol
1,2-Dimercapto-4-methylbenzene
Dithiol
4-Methyl-1,2-dimercaptobenzene
3,4-Dimercaptotoluol
3,4-Dimercaptotoluene
3,4-Toluenedithiol
1-Toluene-3,4-dithiol
3,4-Dithiotoluene
NSC 5391
Dithiol (chelating agent)

Work with Toluene-3,4-dithiol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,4-Dimethylbenzenethiol13616-82-565 % similar 2,5-Dimethylbenzenethiol4001-61-065 % similar 2,6-Dimethylnaphthalene581-42-045 % similar 4-Methylbenzenethiol106-45-643 % similar 2,7-Dimethylnaphthalene582-16-143 % similar 3-Methylbenzenethiol108-40-742 % similar 1-Iodo-2,4-dimethylbenzene4214-28-242 % similar P-Xylene106-42-342 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-(Methylthio)benzenethiol1122-97-0 Methyl phenyl disulfide14173-25-2

Elsewhere

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