2-octylsulfanylethyl acetate

C12H24O2S — CID 4168981

IUPAC2-octylsulfanylethyl acetate
SMILESCCCCCCCCSCCOC(C)=O
InChIInChI=1S/C12H24O2S/c1-3-4-5-6-7-8-10-15-11-9-14-12(2)13/h3-11H2,1-2H3
InChIKeyKITNWWKHOGBPQM-UHFFFAOYSA-N
MW232.39 g/mol
LogP3.64
Rot. Bonds10

About 2-octylsulfanylethyl acetate

2-octylsulfanylethyl acetate (PubChem CID 4168981) has the molecular formula C12H24O2S and a molecular weight of 232.39 g/mol. Its IUPAC name is 2-octylsulfanylethyl acetate.

Molecular Properties

Compound Name2-octylsulfanylethyl acetate
PubChem CID4168981
Molecular FormulaC12H24O2S
Molecular Weight232.39 g/mol
Exact Mass232.15
IUPAC Name2-octylsulfanylethyl acetate
SMILESCCCCCCCCSCCOC(C)=O
InChIInChI=1S/C12H24O2S/c1-3-4-5-6-7-8-10-15-11-9-14-12(2)13/h3-11H2,1-2H3
InChIKeyKITNWWKHOGBPQM-UHFFFAOYSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-octylsulfanylethyl 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 2-octylsulfanylethyl acetate?
The IUPAC name of 2-octylsulfanylethyl acetate (CID 4168981) is 2-octylsulfanylethyl acetate.
What is the SMILES notation for 2-octylsulfanylethyl acetate?
The canonical SMILES for 2-octylsulfanylethyl acetate is CCCCCCCCSCCOC(C)=O.
What is the InChIKey of 2-octylsulfanylethyl acetate?
The InChIKey is KITNWWKHOGBPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S/c1-3-4-5-6-7-8-10-15-11-9-14-12(2)13/h3-11H2,1-2H3.
What are the key properties of 2-octylsulfanylethyl acetate?
2-octylsulfanylethyl acetate has a molecular weight of 232.39 g/mol, XLogP of 3.64, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octylsulfanylethyl acetate is sourced from PubChem (CID 4168981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).