(3-butylsulfanyl-4-methylpentyl) propanoate

C13H26O2S — CID 54325144

IUPAC(3-butylsulfanyl-4-methylpentyl) propanoate
SMILESCCCCSC(CCOC(=O)CC)C(C)C
InChIInChI=1S/C13H26O2S/c1-5-7-10-16-12(11(3)4)8-9-15-13(14)6-2/h11-12H,5-10H2,1-4H3
InChIKeySUJQQIUNZVEZGG-UHFFFAOYSA-N
MW246.42 g/mol
LogP3.89
Rot. Bonds9

About (3-butylsulfanyl-4-methylpentyl) propanoate

(3-butylsulfanyl-4-methylpentyl) propanoate (PubChem CID 54325144) has the molecular formula C13H26O2S and a molecular weight of 246.42 g/mol. Its IUPAC name is (3-butylsulfanyl-4-methylpentyl) propanoate.

Molecular Properties

Compound Name(3-butylsulfanyl-4-methylpentyl) propanoate
PubChem CID54325144
Molecular FormulaC13H26O2S
Molecular Weight246.42 g/mol
Exact Mass246.17
IUPAC Name(3-butylsulfanyl-4-methylpentyl) propanoate
SMILESCCCCSC(CCOC(=O)CC)C(C)C
InChIInChI=1S/C13H26O2S/c1-5-7-10-16-12(11(3)4)8-9-15-13(14)6-2/h11-12H,5-10H2,1-4H3
InChIKeySUJQQIUNZVEZGG-UHFFFAOYSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-butylsulfanyl-4-methylpentyl) propanoate 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-butylsulfanyl-4-methylpentyl) propanoate?
The IUPAC name of (3-butylsulfanyl-4-methylpentyl) propanoate (CID 54325144) is (3-butylsulfanyl-4-methylpentyl) propanoate.
What is the SMILES notation for (3-butylsulfanyl-4-methylpentyl) propanoate?
The canonical SMILES for (3-butylsulfanyl-4-methylpentyl) propanoate is CCCCSC(CCOC(=O)CC)C(C)C.
What is the InChIKey of (3-butylsulfanyl-4-methylpentyl) propanoate?
The InChIKey is SUJQQIUNZVEZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2S/c1-5-7-10-16-12(11(3)4)8-9-15-13(14)6-2/h11-12H,5-10H2,1-4H3.
What are the key properties of (3-butylsulfanyl-4-methylpentyl) propanoate?
(3-butylsulfanyl-4-methylpentyl) propanoate has a molecular weight of 246.42 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butylsulfanyl-4-methylpentyl) propanoate is sourced from PubChem (CID 54325144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).