5-(3-sulfanylbutyl)-3-(sulfanylmethyl)oxolan-2-one

C9H16O2S2 — CID 19378166

IUPAC5-(3-sulfanylbutyl)-3-(sulfanylmethyl)oxolan-2-one
SMILESCC(S)CCC1CC(CS)C(=O)O1
InChIInChI=1S/C9H16O2S2/c1-6(13)2-3-8-4-7(5-12)9(10)11-8/h6-8,12-13H,2-5H2,1H3
InChIKeyRSOBEEIPLXDSFR-UHFFFAOYSA-N
MW220.36 g/mol
LogP1.95
Rot. Bonds4

About 5-(3-sulfanylbutyl)-3-(sulfanylmethyl)oxolan-2-one

5-(3-sulfanylbutyl)-3-(sulfanylmethyl)oxolan-2-one (PubChem CID 19378166) has the molecular formula C9H16O2S2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 5-(3-sulfanylbutyl)-3-(sulfanylmethyl)oxolan-2-one.

Molecular Properties

Compound Name5-(3-sulfanylbutyl)-3-(sulfanylmethyl)oxolan-2-one
PubChem CID19378166
Molecular FormulaC9H16O2S2
Molecular Weight220.36 g/mol
Exact Mass220.06
IUPAC Name5-(3-sulfanylbutyl)-3-(sulfanylmethyl)oxolan-2-one
SMILESCC(S)CCC1CC(CS)C(=O)O1
InChIInChI=1S/C9H16O2S2/c1-6(13)2-3-8-4-7(5-12)9(10)11-8/h6-8,12-13H,2-5H2,1H3
InChIKeyRSOBEEIPLXDSFR-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-(3-sulfanylbutyl)-3-(sulfanylmethyl)oxolan-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 5-(3-sulfanylbutyl)-3-(sulfanylmethyl)oxolan-2-one?
The IUPAC name of 5-(3-sulfanylbutyl)-3-(sulfanylmethyl)oxolan-2-one (CID 19378166) is 5-(3-sulfanylbutyl)-3-(sulfanylmethyl)oxolan-2-one.
What is the SMILES notation for 5-(3-sulfanylbutyl)-3-(sulfanylmethyl)oxolan-2-one?
The canonical SMILES for 5-(3-sulfanylbutyl)-3-(sulfanylmethyl)oxolan-2-one is CC(S)CCC1CC(CS)C(=O)O1.
What is the InChIKey of 5-(3-sulfanylbutyl)-3-(sulfanylmethyl)oxolan-2-one?
The InChIKey is RSOBEEIPLXDSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S2/c1-6(13)2-3-8-4-7(5-12)9(10)11-8/h6-8,12-13H,2-5H2,1H3.
What are the key properties of 5-(3-sulfanylbutyl)-3-(sulfanylmethyl)oxolan-2-one?
5-(3-sulfanylbutyl)-3-(sulfanylmethyl)oxolan-2-one has a molecular weight of 220.36 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-sulfanylbutyl)-3-(sulfanylmethyl)oxolan-2-one is sourced from PubChem (CID 19378166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).