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

C6H7Cl3S — CID 12687915

IUPAC2-methyl-3-(1,2,2-trichloroethenylsulfanyl)prop-1-ene
SMILESC=C(C)CSC(Cl)=C(Cl)Cl
InChIInChI=1S/C6H7Cl3S/c1-4(2)3-10-6(9)5(7)8/h1,3H2,2H3
InChIKeyCIDHRIIQKXBEEU-UHFFFAOYSA-N
MW217.55 g/mol
LogP4.14
Rot. Bonds3

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

2-methyl-3-(1,2,2-trichloroethenylsulfanyl)prop-1-ene (PubChem CID 12687915) has the molecular formula C6H7Cl3S and a molecular weight of 217.55 g/mol. Its IUPAC name is 2-methyl-3-(1,2,2-trichloroethenylsulfanyl)prop-1-ene.

Molecular Properties

Compound Name2-methyl-3-(1,2,2-trichloroethenylsulfanyl)prop-1-ene
PubChem CID12687915
Molecular FormulaC6H7Cl3S
Molecular Weight217.55 g/mol
Exact Mass215.93
IUPAC Name2-methyl-3-(1,2,2-trichloroethenylsulfanyl)prop-1-ene
SMILESC=C(C)CSC(Cl)=C(Cl)Cl
InChIInChI=1S/C6H7Cl3S/c1-4(2)3-10-6(9)5(7)8/h1,3H2,2H3
InChIKeyCIDHRIIQKXBEEU-UHFFFAOYSA-N
XLogP4.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.55
LogP ≤ 54.14
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 2-methyl-3-(1,2,2-trichloroethenylsulfanyl)prop-1-ene?
The IUPAC name of 2-methyl-3-(1,2,2-trichloroethenylsulfanyl)prop-1-ene (CID 12687915) is 2-methyl-3-(1,2,2-trichloroethenylsulfanyl)prop-1-ene.
What is the SMILES notation for 2-methyl-3-(1,2,2-trichloroethenylsulfanyl)prop-1-ene?
The canonical SMILES for 2-methyl-3-(1,2,2-trichloroethenylsulfanyl)prop-1-ene is C=C(C)CSC(Cl)=C(Cl)Cl.
What is the InChIKey of 2-methyl-3-(1,2,2-trichloroethenylsulfanyl)prop-1-ene?
The InChIKey is CIDHRIIQKXBEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl3S/c1-4(2)3-10-6(9)5(7)8/h1,3H2,2H3.
What are the key properties of 2-methyl-3-(1,2,2-trichloroethenylsulfanyl)prop-1-ene?
2-methyl-3-(1,2,2-trichloroethenylsulfanyl)prop-1-ene has a molecular weight of 217.55 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1,2,2-trichloroethenylsulfanyl)prop-1-ene is sourced from PubChem (CID 12687915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).