3-methylsulfanylpropyl hexanoate

C10H20O2S — CID 46779102

IUPAC3-methylsulfanylpropyl hexanoate
SMILESCCCCCC(=O)OCCCSC
InChIInChI=1S/C10H20O2S/c1-3-4-5-7-10(11)12-8-6-9-13-2/h3-9H2,1-2H3
InChIKeyNZDCNAMVIRTJPL-UHFFFAOYSA-N
MW204.33 g/mol
LogP2.86
Rot. Bonds8

About 3-methylsulfanylpropyl hexanoate

3-methylsulfanylpropyl hexanoate (PubChem CID 46779102) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is 3-methylsulfanylpropyl hexanoate.

Molecular Properties

Compound Name3-methylsulfanylpropyl hexanoate
PubChem CID46779102
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC Name3-methylsulfanylpropyl hexanoate
SMILESCCCCCC(=O)OCCCSC
InChIInChI=1S/C10H20O2S/c1-3-4-5-7-10(11)12-8-6-9-13-2/h3-9H2,1-2H3
InChIKeyNZDCNAMVIRTJPL-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methylsulfanylpropyl hexanoate 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-methylsulfanylpropyl hexanoate?
The IUPAC name of 3-methylsulfanylpropyl hexanoate (CID 46779102) is 3-methylsulfanylpropyl hexanoate.
What is the SMILES notation for 3-methylsulfanylpropyl hexanoate?
The canonical SMILES for 3-methylsulfanylpropyl hexanoate is CCCCCC(=O)OCCCSC.
What is the InChIKey of 3-methylsulfanylpropyl hexanoate?
The InChIKey is NZDCNAMVIRTJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S/c1-3-4-5-7-10(11)12-8-6-9-13-2/h3-9H2,1-2H3.
What are the key properties of 3-methylsulfanylpropyl hexanoate?
3-methylsulfanylpropyl hexanoate has a molecular weight of 204.33 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylpropyl hexanoate is sourced from PubChem (CID 46779102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).