5-methylsulfanylbenzene-1,3-dithiol

C7H8S3 — CID 164549606

IUPAC5-methylsulfanylbenzene-1,3-dithiol
SMILESCSc1cc(S)cc(S)c1
InChIInChI=1S/C7H8S3/c1-10-7-3-5(8)2-6(9)4-7/h2-4,8-9H,1H3
InChIKeyVMNTYTOQWRMWLZ-UHFFFAOYSA-N
MW188.34 g/mol
LogP2.99
Rot. Bonds1

About 5-methylsulfanylbenzene-1,3-dithiol

5-methylsulfanylbenzene-1,3-dithiol (PubChem CID 164549606) has the molecular formula C7H8S3 and a molecular weight of 188.34 g/mol. Its IUPAC name is 5-methylsulfanylbenzene-1,3-dithiol.

Molecular Properties

Compound Name5-methylsulfanylbenzene-1,3-dithiol
PubChem CID164549606
Molecular FormulaC7H8S3
Molecular Weight188.34 g/mol
Exact Mass187.98
IUPAC Name5-methylsulfanylbenzene-1,3-dithiol
SMILESCSc1cc(S)cc(S)c1
InChIInChI=1S/C7H8S3/c1-10-7-3-5(8)2-6(9)4-7/h2-4,8-9H,1H3
InChIKeyVMNTYTOQWRMWLZ-UHFFFAOYSA-N
XLogP2.99
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanylbenzene-1,3-dithiol?
The IUPAC name of 5-methylsulfanylbenzene-1,3-dithiol (CID 164549606) is 5-methylsulfanylbenzene-1,3-dithiol.
What is the SMILES notation for 5-methylsulfanylbenzene-1,3-dithiol?
The canonical SMILES for 5-methylsulfanylbenzene-1,3-dithiol is CSc1cc(S)cc(S)c1.
What is the InChIKey of 5-methylsulfanylbenzene-1,3-dithiol?
The InChIKey is VMNTYTOQWRMWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8S3/c1-10-7-3-5(8)2-6(9)4-7/h2-4,8-9H,1H3.
What are the key properties of 5-methylsulfanylbenzene-1,3-dithiol?
5-methylsulfanylbenzene-1,3-dithiol has a molecular weight of 188.34 g/mol, XLogP of 2.99, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanylbenzene-1,3-dithiol is sourced from PubChem (CID 164549606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).