3-(2,2-dichloroethenylsulfanyl)prop-1-ene

C5H6Cl2S — CID 12687907

IUPAC3-(2,2-dichloroethenylsulfanyl)prop-1-ene
SMILESC=CCSC=C(Cl)Cl
InChIInChI=1S/C5H6Cl2S/c1-2-3-8-4-5(6)7/h2,4H,1,3H2
InChIKeyZEWBUWFOLXINFH-UHFFFAOYSA-N
MW169.08 g/mol
LogP3.18
Rot. Bonds3

About 3-(2,2-dichloroethenylsulfanyl)prop-1-ene

3-(2,2-dichloroethenylsulfanyl)prop-1-ene (PubChem CID 12687907) has the molecular formula C5H6Cl2S and a molecular weight of 169.08 g/mol. Its IUPAC name is 3-(2,2-dichloroethenylsulfanyl)prop-1-ene.

Molecular Properties

Compound Name3-(2,2-dichloroethenylsulfanyl)prop-1-ene
PubChem CID12687907
Molecular FormulaC5H6Cl2S
Molecular Weight169.08 g/mol
Exact Mass167.96
IUPAC Name3-(2,2-dichloroethenylsulfanyl)prop-1-ene
SMILESC=CCSC=C(Cl)Cl
InChIInChI=1S/C5H6Cl2S/c1-2-3-8-4-5(6)7/h2,4H,1,3H2
InChIKeyZEWBUWFOLXINFH-UHFFFAOYSA-N
XLogP3.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.08
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(2,2-dichloroethenylsulfanyl)prop-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-(2,2-dichloroethenylsulfanyl)prop-1-ene?
The IUPAC name of 3-(2,2-dichloroethenylsulfanyl)prop-1-ene (CID 12687907) is 3-(2,2-dichloroethenylsulfanyl)prop-1-ene.
What is the SMILES notation for 3-(2,2-dichloroethenylsulfanyl)prop-1-ene?
The canonical SMILES for 3-(2,2-dichloroethenylsulfanyl)prop-1-ene is C=CCSC=C(Cl)Cl.
What is the InChIKey of 3-(2,2-dichloroethenylsulfanyl)prop-1-ene?
The InChIKey is ZEWBUWFOLXINFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Cl2S/c1-2-3-8-4-5(6)7/h2,4H,1,3H2.
What are the key properties of 3-(2,2-dichloroethenylsulfanyl)prop-1-ene?
3-(2,2-dichloroethenylsulfanyl)prop-1-ene has a molecular weight of 169.08 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dichloroethenylsulfanyl)prop-1-ene is sourced from PubChem (CID 12687907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).