4-pentyldithiole-3-thione

C8H12S3 — CID 23273511

IUPAC4-pentyldithiole-3-thione
SMILESCCCCCc1cssc1=S
InChIInChI=1S/C8H12S3/c1-2-3-4-5-7-6-10-11-8(7)9/h6H,2-5H2,1H3
InChIKeyXCXFGMVPGYLRSS-UHFFFAOYSA-N
MW204.38 g/mol
LogP4.27
Rot. Bonds4

About 4-pentyldithiole-3-thione

4-pentyldithiole-3-thione (PubChem CID 23273511) has the molecular formula C8H12S3 and a molecular weight of 204.38 g/mol. Its IUPAC name is 4-pentyldithiole-3-thione.

Molecular Properties

Compound Name4-pentyldithiole-3-thione
PubChem CID23273511
Molecular FormulaC8H12S3
Molecular Weight204.38 g/mol
Exact Mass204.01
IUPAC Name4-pentyldithiole-3-thione
SMILESCCCCCc1cssc1=S
InChIInChI=1S/C8H12S3/c1-2-3-4-5-7-6-10-11-8(7)9/h6H,2-5H2,1H3
InChIKeyXCXFGMVPGYLRSS-UHFFFAOYSA-N
XLogP4.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.38
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pentyldithiole-3-thione?
The IUPAC name of 4-pentyldithiole-3-thione (CID 23273511) is 4-pentyldithiole-3-thione.
What is the SMILES notation for 4-pentyldithiole-3-thione?
The canonical SMILES for 4-pentyldithiole-3-thione is CCCCCc1cssc1=S.
What is the InChIKey of 4-pentyldithiole-3-thione?
The InChIKey is XCXFGMVPGYLRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S3/c1-2-3-4-5-7-6-10-11-8(7)9/h6H,2-5H2,1H3.
What are the key properties of 4-pentyldithiole-3-thione?
4-pentyldithiole-3-thione has a molecular weight of 204.38 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyldithiole-3-thione is sourced from PubChem (CID 23273511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).