3,4-dimethyl-2-(propyldisulfanyl)thiophene

C9H14S3 — CID 528871

IUPAC3,4-dimethyl-2-(propyldisulfanyl)thiophene
SMILESCCCSSc1scc(C)c1C
InChIInChI=1S/C9H14S3/c1-4-5-11-12-9-8(3)7(2)6-10-9/h6H,4-5H2,1-3H3
InChIKeyGQTMTKKPPSGWKQ-UHFFFAOYSA-N
MW218.41 g/mol
LogP4.52
Rot. Bonds4

About 3,4-dimethyl-2-(propyldisulfanyl)thiophene

3,4-dimethyl-2-(propyldisulfanyl)thiophene (PubChem CID 528871) has the molecular formula C9H14S3 and a molecular weight of 218.41 g/mol. Its IUPAC name is 3,4-dimethyl-2-(propyldisulfanyl)thiophene.

Molecular Properties

Compound Name3,4-dimethyl-2-(propyldisulfanyl)thiophene
PubChem CID528871
Molecular FormulaC9H14S3
Molecular Weight218.41 g/mol
Exact Mass218.03
IUPAC Name3,4-dimethyl-2-(propyldisulfanyl)thiophene
SMILESCCCSSc1scc(C)c1C
InChIInChI=1S/C9H14S3/c1-4-5-11-12-9-8(3)7(2)6-10-9/h6H,4-5H2,1-3H3
InChIKeyGQTMTKKPPSGWKQ-UHFFFAOYSA-N
XLogP4.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.41
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2-(propyldisulfanyl)thiophene?
The IUPAC name of 3,4-dimethyl-2-(propyldisulfanyl)thiophene (CID 528871) is 3,4-dimethyl-2-(propyldisulfanyl)thiophene.
What is the SMILES notation for 3,4-dimethyl-2-(propyldisulfanyl)thiophene?
The canonical SMILES for 3,4-dimethyl-2-(propyldisulfanyl)thiophene is CCCSSc1scc(C)c1C.
What is the InChIKey of 3,4-dimethyl-2-(propyldisulfanyl)thiophene?
The InChIKey is GQTMTKKPPSGWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S3/c1-4-5-11-12-9-8(3)7(2)6-10-9/h6H,4-5H2,1-3H3.
What are the key properties of 3,4-dimethyl-2-(propyldisulfanyl)thiophene?
3,4-dimethyl-2-(propyldisulfanyl)thiophene has a molecular weight of 218.41 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-(propyldisulfanyl)thiophene is sourced from PubChem (CID 528871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).