octyl 2-benzylsulfanylacetate

C17H26O2S — CID 140972816

IUPACoctyl 2-benzylsulfanylacetate
SMILESCCCCCCCCOC(=O)CSCc1ccccc1
InChIInChI=1S/C17H26O2S/c1-2-3-4-5-6-10-13-19-17(18)15-20-14-16-11-8-7-9-12-16/h7-9,11-12H,2-6,10,13-15H2,1H3
InChIKeyVJEUMZYCUUZXRT-UHFFFAOYSA-N
MW294.46 g/mol
LogP4.82
Rot. Bonds11

About octyl 2-benzylsulfanylacetate

octyl 2-benzylsulfanylacetate (PubChem CID 140972816) has the molecular formula C17H26O2S and a molecular weight of 294.46 g/mol. Its IUPAC name is octyl 2-benzylsulfanylacetate.

Molecular Properties

Compound Nameoctyl 2-benzylsulfanylacetate
PubChem CID140972816
Molecular FormulaC17H26O2S
Molecular Weight294.46 g/mol
Exact Mass294.17
IUPAC Nameoctyl 2-benzylsulfanylacetate
SMILESCCCCCCCCOC(=O)CSCc1ccccc1
InChIInChI=1S/C17H26O2S/c1-2-3-4-5-6-10-13-19-17(18)15-20-14-16-11-8-7-9-12-16/h7-9,11-12H,2-6,10,13-15H2,1H3
InChIKeyVJEUMZYCUUZXRT-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze octyl 2-benzylsulfanylacetate 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 octyl 2-benzylsulfanylacetate?
The IUPAC name of octyl 2-benzylsulfanylacetate (CID 140972816) is octyl 2-benzylsulfanylacetate.
What is the SMILES notation for octyl 2-benzylsulfanylacetate?
The canonical SMILES for octyl 2-benzylsulfanylacetate is CCCCCCCCOC(=O)CSCc1ccccc1.
What is the InChIKey of octyl 2-benzylsulfanylacetate?
The InChIKey is VJEUMZYCUUZXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2S/c1-2-3-4-5-6-10-13-19-17(18)15-20-14-16-11-8-7-9-12-16/h7-9,11-12H,2-6,10,13-15H2,1H3.
What are the key properties of octyl 2-benzylsulfanylacetate?
octyl 2-benzylsulfanylacetate has a molecular weight of 294.46 g/mol, XLogP of 4.82, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-benzylsulfanylacetate is sourced from PubChem (CID 140972816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).