3-(ethylsulfanylmethyl)hex-1-ene

C9H18S — CID 88928470

IUPAC3-(ethylsulfanylmethyl)hex-1-ene
SMILESC=CC(CCC)CSCC
InChIInChI=1S/C9H18S/c1-4-7-9(5-2)8-10-6-3/h5,9H,2,4,6-8H2,1,3H3
InChIKeyPKQNIGFVVBIRGX-UHFFFAOYSA-N
MW158.31 g/mol
LogP3.34
Rot. Bonds6

About 3-(ethylsulfanylmethyl)hex-1-ene

3-(ethylsulfanylmethyl)hex-1-ene (PubChem CID 88928470) has the molecular formula C9H18S and a molecular weight of 158.31 g/mol. Its IUPAC name is 3-(ethylsulfanylmethyl)hex-1-ene.

Molecular Properties

Compound Name3-(ethylsulfanylmethyl)hex-1-ene
PubChem CID88928470
Molecular FormulaC9H18S
Molecular Weight158.31 g/mol
Exact Mass158.11
IUPAC Name3-(ethylsulfanylmethyl)hex-1-ene
SMILESC=CC(CCC)CSCC
InChIInChI=1S/C9H18S/c1-4-7-9(5-2)8-10-6-3/h5,9H,2,4,6-8H2,1,3H3
InChIKeyPKQNIGFVVBIRGX-UHFFFAOYSA-N
XLogP3.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.31
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(ethylsulfanylmethyl)hex-1-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 3-(ethylsulfanylmethyl)hex-1-ene?
The IUPAC name of 3-(ethylsulfanylmethyl)hex-1-ene (CID 88928470) is 3-(ethylsulfanylmethyl)hex-1-ene.
What is the SMILES notation for 3-(ethylsulfanylmethyl)hex-1-ene?
The canonical SMILES for 3-(ethylsulfanylmethyl)hex-1-ene is C=CC(CCC)CSCC.
What is the InChIKey of 3-(ethylsulfanylmethyl)hex-1-ene?
The InChIKey is PKQNIGFVVBIRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18S/c1-4-7-9(5-2)8-10-6-3/h5,9H,2,4,6-8H2,1,3H3.
What are the key properties of 3-(ethylsulfanylmethyl)hex-1-ene?
3-(ethylsulfanylmethyl)hex-1-ene has a molecular weight of 158.31 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylsulfanylmethyl)hex-1-ene is sourced from PubChem (CID 88928470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).