chempirical

1,3-Benzenedimethanethiol

C8H10S2CAS 41563-69-3170.29 g/mol

Open in Covalent MOL file
HSSH
Thiol

Properties

Molecular formula
C8H10S2
Molar mass
170.29 g/mol
Exact mass
170.0224 Da
logP
2.55Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
41563-69-3
SMILES
C1=CC(=CC(=C1)CS)CS
InChIKey
JSNABGZJVWSNOB-UHFFFAOYSA-N
InChI
InChI=1S/C8H10S2/c9-5-7-2-1-3-8(4-7)6-10/h1-4,9-10H,5-6H2

Weigh it out

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Work with 1,3-Benzenedimethanethiol

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

Benzyl mercaptan100-53-863 % similar 3-(Trifluoromethyl)benzyl mercaptan25697-55-658 % similar 4-Chlorobenzyl mercaptan6258-66-848 % similar 1,3-Diethylbenzene141-93-545 % similar M-Xylylenediamine1477-55-045 % similar 1,3-Bis(bromomethyl)benzene626-15-345 % similar 1,3-Bis(chloromethyl)benzene626-16-445 % similar 1,3-Benzenedimethanol626-18-645 % similar

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

Same formula

1,4-Benzenedimethanethiol105-09-9 Benzyl methyl disulfide699-10-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook