4-methylbenzene-1,2-dithiol

C7H8S2 — CID 10334

IUPAC4-methylbenzene-1,2-dithiol
SMILESCc1ccc(S)c(S)c1
InChIInChI=1S/C7H8S2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
InChIKeyNIAAGQAEVGMHPM-UHFFFAOYSA-N
MW156.27 g/mol
LogP2.57
Rot. Bonds

About 4-methylbenzene-1,2-dithiol

4-methylbenzene-1,2-dithiol (PubChem CID 10334) has the molecular formula C7H8S2 and a molecular weight of 156.27 g/mol. Its IUPAC name is 4-methylbenzene-1,2-dithiol.

Molecular Properties

Compound Name4-methylbenzene-1,2-dithiol
PubChem CID10334
Molecular FormulaC7H8S2
Molecular Weight156.27 g/mol
Exact Mass156.01
IUPAC Name4-methylbenzene-1,2-dithiol
SMILESCc1ccc(S)c(S)c1
InChIInChI=1S/C7H8S2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
InChIKeyNIAAGQAEVGMHPM-UHFFFAOYSA-N
XLogP2.57
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.27
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-methylbenzene-1,2-dithiol?
The IUPAC name of 4-methylbenzene-1,2-dithiol (CID 10334) is 4-methylbenzene-1,2-dithiol.
What is the SMILES notation for 4-methylbenzene-1,2-dithiol?
The canonical SMILES for 4-methylbenzene-1,2-dithiol is Cc1ccc(S)c(S)c1.
What is the InChIKey of 4-methylbenzene-1,2-dithiol?
The InChIKey is NIAAGQAEVGMHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8S2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3.
What are the key properties of 4-methylbenzene-1,2-dithiol?
4-methylbenzene-1,2-dithiol has a molecular weight of 156.27 g/mol, XLogP of 2.57, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzene-1,2-dithiol is sourced from PubChem (CID 10334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).