4-butylsulfanylbut-3-en-2-one

C8H14OS — CID 71374961

IUPAC4-butylsulfanylbut-3-en-2-one
SMILESCCCCSC=CC(C)=O
InChIInChI=1S/C8H14OS/c1-3-4-6-10-7-5-8(2)9/h5,7H,3-4,6H2,1-2H3
InChIKeyVWLWYIXIPPHFHZ-UHFFFAOYSA-N
MW158.27 g/mol
LogP2.62
Rot. Bonds5

About 4-butylsulfanylbut-3-en-2-one

4-butylsulfanylbut-3-en-2-one (PubChem CID 71374961) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 4-butylsulfanylbut-3-en-2-one.

Molecular Properties

Compound Name4-butylsulfanylbut-3-en-2-one
PubChem CID71374961
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name4-butylsulfanylbut-3-en-2-one
SMILESCCCCSC=CC(C)=O
InChIInChI=1S/C8H14OS/c1-3-4-6-10-7-5-8(2)9/h5,7H,3-4,6H2,1-2H3
InChIKeyVWLWYIXIPPHFHZ-UHFFFAOYSA-N
XLogP2.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-butylsulfanylbut-3-en-2-one 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 4-butylsulfanylbut-3-en-2-one?
The IUPAC name of 4-butylsulfanylbut-3-en-2-one (CID 71374961) is 4-butylsulfanylbut-3-en-2-one.
What is the SMILES notation for 4-butylsulfanylbut-3-en-2-one?
The canonical SMILES for 4-butylsulfanylbut-3-en-2-one is CCCCSC=CC(C)=O.
What is the InChIKey of 4-butylsulfanylbut-3-en-2-one?
The InChIKey is VWLWYIXIPPHFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-3-4-6-10-7-5-8(2)9/h5,7H,3-4,6H2,1-2H3.
What are the key properties of 4-butylsulfanylbut-3-en-2-one?
4-butylsulfanylbut-3-en-2-one has a molecular weight of 158.27 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanylbut-3-en-2-one is sourced from PubChem (CID 71374961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).