4,5,6-trimethylbenzene-1,2,3-trithiol

C9H12S3 — CID 141443331

IUPAC4,5,6-trimethylbenzene-1,2,3-trithiol
SMILESCc1c(C)c(S)c(S)c(S)c1C
InChIInChI=1S/C9H12S3/c1-4-5(2)7(10)9(12)8(11)6(4)3/h10-12H,1-3H3
InChIKeyGNODKVDWDHIIQR-UHFFFAOYSA-N
MW216.40 g/mol
LogP3.48
Rot. Bonds

About 4,5,6-trimethylbenzene-1,2,3-trithiol

4,5,6-trimethylbenzene-1,2,3-trithiol (PubChem CID 141443331) has the molecular formula C9H12S3 and a molecular weight of 216.40 g/mol. Its IUPAC name is 4,5,6-trimethylbenzene-1,2,3-trithiol.

Molecular Properties

Compound Name4,5,6-trimethylbenzene-1,2,3-trithiol
PubChem CID141443331
Molecular FormulaC9H12S3
Molecular Weight216.40 g/mol
Exact Mass216.01
IUPAC Name4,5,6-trimethylbenzene-1,2,3-trithiol
SMILESCc1c(C)c(S)c(S)c(S)c1C
InChIInChI=1S/C9H12S3/c1-4-5(2)7(10)9(12)8(11)6(4)3/h10-12H,1-3H3
InChIKeyGNODKVDWDHIIQR-UHFFFAOYSA-N
XLogP3.48
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.40
LogP ≤ 53.48
H-Bond Donors ≤ 53
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 4,5,6-trimethylbenzene-1,2,3-trithiol?
The IUPAC name of 4,5,6-trimethylbenzene-1,2,3-trithiol (CID 141443331) is 4,5,6-trimethylbenzene-1,2,3-trithiol.
What is the SMILES notation for 4,5,6-trimethylbenzene-1,2,3-trithiol?
The canonical SMILES for 4,5,6-trimethylbenzene-1,2,3-trithiol is Cc1c(C)c(S)c(S)c(S)c1C.
What is the InChIKey of 4,5,6-trimethylbenzene-1,2,3-trithiol?
The InChIKey is GNODKVDWDHIIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12S3/c1-4-5(2)7(10)9(12)8(11)6(4)3/h10-12H,1-3H3.
What are the key properties of 4,5,6-trimethylbenzene-1,2,3-trithiol?
4,5,6-trimethylbenzene-1,2,3-trithiol has a molecular weight of 216.40 g/mol, XLogP of 3.48, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trimethylbenzene-1,2,3-trithiol is sourced from PubChem (CID 141443331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).