4-butylsulfanylhept-3-ene

C11H22S — CID 74038485

IUPAC4-butylsulfanylhept-3-ene
SMILESCCC=C(CCC)SCCCC
InChIInChI=1S/C11H22S/c1-4-7-10-12-11(8-5-2)9-6-3/h8H,4-7,9-10H2,1-3H3
InChIKeyJEMNZHLTTAOXJA-UHFFFAOYSA-N
MW186.36 g/mol
LogP4.61
Rot. Bonds7

About 4-butylsulfanylhept-3-ene

4-butylsulfanylhept-3-ene (PubChem CID 74038485) has the molecular formula C11H22S and a molecular weight of 186.36 g/mol. Its IUPAC name is 4-butylsulfanylhept-3-ene.

Molecular Properties

Compound Name4-butylsulfanylhept-3-ene
PubChem CID74038485
Molecular FormulaC11H22S
Molecular Weight186.36 g/mol
Exact Mass186.14
IUPAC Name4-butylsulfanylhept-3-ene
SMILESCCC=C(CCC)SCCCC
InChIInChI=1S/C11H22S/c1-4-7-10-12-11(8-5-2)9-6-3/h8H,4-7,9-10H2,1-3H3
InChIKeyJEMNZHLTTAOXJA-UHFFFAOYSA-N
XLogP4.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.36
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-butylsulfanylhept-3-ene 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-butylsulfanylhept-3-ene?
The IUPAC name of 4-butylsulfanylhept-3-ene (CID 74038485) is 4-butylsulfanylhept-3-ene.
What is the SMILES notation for 4-butylsulfanylhept-3-ene?
The canonical SMILES for 4-butylsulfanylhept-3-ene is CCC=C(CCC)SCCCC.
What is the InChIKey of 4-butylsulfanylhept-3-ene?
The InChIKey is JEMNZHLTTAOXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22S/c1-4-7-10-12-11(8-5-2)9-6-3/h8H,4-7,9-10H2,1-3H3.
What are the key properties of 4-butylsulfanylhept-3-ene?
4-butylsulfanylhept-3-ene has a molecular weight of 186.36 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanylhept-3-ene is sourced from PubChem (CID 74038485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).