1-(3-chloroprop-1-enylsulfanyl)hexane

C9H17ClS — CID 54172172

IUPAC1-(3-chloroprop-1-enylsulfanyl)hexane
SMILESCCCCCCSC=CCCl
InChIInChI=1S/C9H17ClS/c1-2-3-4-5-8-11-9-6-7-10/h6,9H,2-5,7-8H2,1H3
InChIKeyOVUALSYVQBOMNR-UHFFFAOYSA-N
MW192.75 g/mol
LogP4.05
Rot. Bonds7

About 1-(3-chloroprop-1-enylsulfanyl)hexane

1-(3-chloroprop-1-enylsulfanyl)hexane (PubChem CID 54172172) has the molecular formula C9H17ClS and a molecular weight of 192.75 g/mol. Its IUPAC name is 1-(3-chloroprop-1-enylsulfanyl)hexane.

Molecular Properties

Compound Name1-(3-chloroprop-1-enylsulfanyl)hexane
PubChem CID54172172
Molecular FormulaC9H17ClS
Molecular Weight192.75 g/mol
Exact Mass192.07
IUPAC Name1-(3-chloroprop-1-enylsulfanyl)hexane
SMILESCCCCCCSC=CCCl
InChIInChI=1S/C9H17ClS/c1-2-3-4-5-8-11-9-6-7-10/h6,9H,2-5,7-8H2,1H3
InChIKeyOVUALSYVQBOMNR-UHFFFAOYSA-N
XLogP4.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.75
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-chloroprop-1-enylsulfanyl)hexane 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 1-(3-chloroprop-1-enylsulfanyl)hexane?
The IUPAC name of 1-(3-chloroprop-1-enylsulfanyl)hexane (CID 54172172) is 1-(3-chloroprop-1-enylsulfanyl)hexane.
What is the SMILES notation for 1-(3-chloroprop-1-enylsulfanyl)hexane?
The canonical SMILES for 1-(3-chloroprop-1-enylsulfanyl)hexane is CCCCCCSC=CCCl.
What is the InChIKey of 1-(3-chloroprop-1-enylsulfanyl)hexane?
The InChIKey is OVUALSYVQBOMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClS/c1-2-3-4-5-8-11-9-6-7-10/h6,9H,2-5,7-8H2,1H3.
What are the key properties of 1-(3-chloroprop-1-enylsulfanyl)hexane?
1-(3-chloroprop-1-enylsulfanyl)hexane has a molecular weight of 192.75 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-1-enylsulfanyl)hexane is sourced from PubChem (CID 54172172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).