3-sulfanylpropyl acetate

C5H10O2S — CID 526192

IUPAC3-sulfanylpropyl acetate
SMILESCC(=O)OCCCS
InChIInChI=1S/C5H10O2S/c1-5(6)7-3-2-4-8/h8H,2-4H2,1H3
InChIKeyFVSBSLZVZIYRRO-UHFFFAOYSA-N
MW134.20 g/mol
LogP0.87
Rot. Bonds3

About 3-sulfanylpropyl acetate

3-sulfanylpropyl acetate (PubChem CID 526192) has the molecular formula C5H10O2S and a molecular weight of 134.20 g/mol. Its IUPAC name is 3-sulfanylpropyl acetate.

Molecular Properties

Compound Name3-sulfanylpropyl acetate
PubChem CID526192
Molecular FormulaC5H10O2S
Molecular Weight134.20 g/mol
Exact Mass134.04
IUPAC Name3-sulfanylpropyl acetate
SMILESCC(=O)OCCCS
InChIInChI=1S/C5H10O2S/c1-5(6)7-3-2-4-8/h8H,2-4H2,1H3
InChIKeyFVSBSLZVZIYRRO-UHFFFAOYSA-N
XLogP0.87
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.20
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-sulfanylpropyl acetate 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 3-sulfanylpropyl acetate?
The IUPAC name of 3-sulfanylpropyl acetate (CID 526192) is 3-sulfanylpropyl acetate.
What is the SMILES notation for 3-sulfanylpropyl acetate?
The canonical SMILES for 3-sulfanylpropyl acetate is CC(=O)OCCCS.
What is the InChIKey of 3-sulfanylpropyl acetate?
The InChIKey is FVSBSLZVZIYRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S/c1-5(6)7-3-2-4-8/h8H,2-4H2,1H3.
What are the key properties of 3-sulfanylpropyl acetate?
3-sulfanylpropyl acetate has a molecular weight of 134.20 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylpropyl acetate is sourced from PubChem (CID 526192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).