benzene;4-methylbenzene-1,2-dithiol

C13H14S2 — CID 174679566

IUPACbenzene;4-methylbenzene-1,2-dithiol
SMILESCc1ccc(S)c(S)c1.c1ccccc1
InChIInChI=1S/C7H8S2.C6H6/c1-5-2-3-6(8)7(9)4-5;1-2-4-6-5-3-1/h2-4,8-9H,1H3;1-6H
InChIKeyIXUJSRXENRYCFZ-UHFFFAOYSA-N
MW234.39 g/mol
LogP4.26
Rot. Bonds

About benzene;4-methylbenzene-1,2-dithiol

benzene;4-methylbenzene-1,2-dithiol (PubChem CID 174679566) has the molecular formula C13H14S2 and a molecular weight of 234.39 g/mol. Its IUPAC name is benzene;4-methylbenzene-1,2-dithiol.

Molecular Properties

Compound Namebenzene;4-methylbenzene-1,2-dithiol
PubChem CID174679566
Molecular FormulaC13H14S2
Molecular Weight234.39 g/mol
Exact Mass234.05
IUPAC Namebenzene;4-methylbenzene-1,2-dithiol
SMILESCc1ccc(S)c(S)c1.c1ccccc1
InChIInChI=1S/C7H8S2.C6H6/c1-5-2-3-6(8)7(9)4-5;1-2-4-6-5-3-1/h2-4,8-9H,1H3;1-6H
InChIKeyIXUJSRXENRYCFZ-UHFFFAOYSA-N
XLogP4.26
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-phenylbenzenethiol
CID 15805257
2-bromo-4-methylbenzenethiol
CID 15077053
4-[(4-methylphenyl)diazenyl]benzene-1,2-dithiol
CID 136745893
sodium;5-methyl-2-sulfanylphenol;phenoxide
CID 172754836
4-methyl-2-(1-phenylethyl)benzenethiol
CID 24822888
benzene;bis(1,4-xylene)
CID 159472747
2-ethyl-5-methylbenzenethiol
CID 91873863
2-(2-aminophenyl)-5-methylbenzenethiol
CID 174659757
2-(2,3-dimethylphenyl)-5-methylbenzenethiol
CID 122678033
CID 172709280
CID 172709280
2-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-5-methylbenzenethiol
CID 139696816
4-methyl-2-sulfanylbenzenesulfonyl chloride
CID 21419207

Frequently Asked Questions

What is the IUPAC name of benzene;4-methylbenzene-1,2-dithiol?
The IUPAC name of benzene;4-methylbenzene-1,2-dithiol (CID 174679566) is benzene;4-methylbenzene-1,2-dithiol.
What is the SMILES notation for benzene;4-methylbenzene-1,2-dithiol?
The canonical SMILES for benzene;4-methylbenzene-1,2-dithiol is Cc1ccc(S)c(S)c1.c1ccccc1.
What is the InChIKey of benzene;4-methylbenzene-1,2-dithiol?
The InChIKey is IXUJSRXENRYCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8S2.C6H6/c1-5-2-3-6(8)7(9)4-5;1-2-4-6-5-3-1/h2-4,8-9H,1H3;1-6H.
What are the key properties of benzene;4-methylbenzene-1,2-dithiol?
benzene;4-methylbenzene-1,2-dithiol has a molecular weight of 234.39 g/mol, XLogP of 4.26, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;4-methylbenzene-1,2-dithiol is sourced from PubChem (CID 174679566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).