4-hexyl-1,3-dithiol-2-one

C9H14OS2 — CID 12602787

IUPAC4-hexyl-1,3-dithiol-2-one
SMILESCCCCCCc1csc(=O)s1
InChIInChI=1S/C9H14OS2/c1-2-3-4-5-6-8-7-11-9(10)12-8/h7H,2-6H2,1H3
InChIKeyWRXLKIMXKQYDRI-UHFFFAOYSA-N
MW202.34 g/mol
LogP3.29
Rot. Bonds5

About 4-hexyl-1,3-dithiol-2-one

4-hexyl-1,3-dithiol-2-one (PubChem CID 12602787) has the molecular formula C9H14OS2 and a molecular weight of 202.34 g/mol. Its IUPAC name is 4-hexyl-1,3-dithiol-2-one.

Molecular Properties

Compound Name4-hexyl-1,3-dithiol-2-one
PubChem CID12602787
Molecular FormulaC9H14OS2
Molecular Weight202.34 g/mol
Exact Mass202.05
IUPAC Name4-hexyl-1,3-dithiol-2-one
SMILESCCCCCCc1csc(=O)s1
InChIInChI=1S/C9H14OS2/c1-2-3-4-5-6-8-7-11-9(10)12-8/h7H,2-6H2,1H3
InChIKeyWRXLKIMXKQYDRI-UHFFFAOYSA-N
XLogP3.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-hexyl-1,3-dithiol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-1,3-dithiol-2-one?
The IUPAC name of 4-hexyl-1,3-dithiol-2-one (CID 12602787) is 4-hexyl-1,3-dithiol-2-one.
What is the SMILES notation for 4-hexyl-1,3-dithiol-2-one?
The canonical SMILES for 4-hexyl-1,3-dithiol-2-one is CCCCCCc1csc(=O)s1.
What is the InChIKey of 4-hexyl-1,3-dithiol-2-one?
The InChIKey is WRXLKIMXKQYDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS2/c1-2-3-4-5-6-8-7-11-9(10)12-8/h7H,2-6H2,1H3.
What are the key properties of 4-hexyl-1,3-dithiol-2-one?
4-hexyl-1,3-dithiol-2-one has a molecular weight of 202.34 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-1,3-dithiol-2-one is sourced from PubChem (CID 12602787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).