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

C5H5Cl3S — CID 12687913

IUPAC3-(1,2,2-trichloroethenylsulfanyl)prop-1-ene
SMILESC=CCSC(Cl)=C(Cl)Cl
InChIInChI=1S/C5H5Cl3S/c1-2-3-9-5(8)4(6)7/h2H,1,3H2
InChIKeyMWILBQPOWAGIKI-UHFFFAOYSA-N
MW203.52 g/mol
LogP3.75
Rot. Bonds3

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

3-(1,2,2-trichloroethenylsulfanyl)prop-1-ene (PubChem CID 12687913) has the molecular formula C5H5Cl3S and a molecular weight of 203.52 g/mol. Its IUPAC name is 3-(1,2,2-trichloroethenylsulfanyl)prop-1-ene.

Molecular Properties

Compound Name3-(1,2,2-trichloroethenylsulfanyl)prop-1-ene
PubChem CID12687913
Molecular FormulaC5H5Cl3S
Molecular Weight203.52 g/mol
Exact Mass201.92
IUPAC Name3-(1,2,2-trichloroethenylsulfanyl)prop-1-ene
SMILESC=CCSC(Cl)=C(Cl)Cl
InChIInChI=1S/C5H5Cl3S/c1-2-3-9-5(8)4(6)7/h2H,1,3H2
InChIKeyMWILBQPOWAGIKI-UHFFFAOYSA-N
XLogP3.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.52
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,2-trichloroethenylsulfanyl)prop-1-ene?
The IUPAC name of 3-(1,2,2-trichloroethenylsulfanyl)prop-1-ene (CID 12687913) is 3-(1,2,2-trichloroethenylsulfanyl)prop-1-ene.
What is the SMILES notation for 3-(1,2,2-trichloroethenylsulfanyl)prop-1-ene?
The canonical SMILES for 3-(1,2,2-trichloroethenylsulfanyl)prop-1-ene is C=CCSC(Cl)=C(Cl)Cl.
What is the InChIKey of 3-(1,2,2-trichloroethenylsulfanyl)prop-1-ene?
The InChIKey is MWILBQPOWAGIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5Cl3S/c1-2-3-9-5(8)4(6)7/h2H,1,3H2.
What are the key properties of 3-(1,2,2-trichloroethenylsulfanyl)prop-1-ene?
3-(1,2,2-trichloroethenylsulfanyl)prop-1-ene has a molecular weight of 203.52 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,2-trichloroethenylsulfanyl)prop-1-ene is sourced from PubChem (CID 12687913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).