3-methyl-1-(1,2,2,2-tetrachloroethylsulfanyl)but-2-ene

C7H10Cl4S — CID 12687904

IUPAC3-methyl-1-(1,2,2,2-tetrachloroethylsulfanyl)but-2-ene
SMILESCC(C)=CCSC(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C7H10Cl4S/c1-5(2)3-4-12-6(8)7(9,10)11/h3,6H,4H2,1-2H3
InChIKeyXOSCDKMXFDJEBD-UHFFFAOYSA-N
MW268.04 g/mol
LogP4.62
Rot. Bonds3

About 3-methyl-1-(1,2,2,2-tetrachloroethylsulfanyl)but-2-ene

3-methyl-1-(1,2,2,2-tetrachloroethylsulfanyl)but-2-ene (PubChem CID 12687904) has the molecular formula C7H10Cl4S and a molecular weight of 268.04 g/mol. Its IUPAC name is 3-methyl-1-(1,2,2,2-tetrachloroethylsulfanyl)but-2-ene.

Molecular Properties

Compound Name3-methyl-1-(1,2,2,2-tetrachloroethylsulfanyl)but-2-ene
PubChem CID12687904
Molecular FormulaC7H10Cl4S
Molecular Weight268.04 g/mol
Exact Mass265.93
IUPAC Name3-methyl-1-(1,2,2,2-tetrachloroethylsulfanyl)but-2-ene
SMILESCC(C)=CCSC(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C7H10Cl4S/c1-5(2)3-4-12-6(8)7(9,10)11/h3,6H,4H2,1-2H3
InChIKeyXOSCDKMXFDJEBD-UHFFFAOYSA-N
XLogP4.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.04
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1,2,2,2-tetrachloroethylsulfanyl)but-2-ene?
The IUPAC name of 3-methyl-1-(1,2,2,2-tetrachloroethylsulfanyl)but-2-ene (CID 12687904) is 3-methyl-1-(1,2,2,2-tetrachloroethylsulfanyl)but-2-ene.
What is the SMILES notation for 3-methyl-1-(1,2,2,2-tetrachloroethylsulfanyl)but-2-ene?
The canonical SMILES for 3-methyl-1-(1,2,2,2-tetrachloroethylsulfanyl)but-2-ene is CC(C)=CCSC(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 3-methyl-1-(1,2,2,2-tetrachloroethylsulfanyl)but-2-ene?
The InChIKey is XOSCDKMXFDJEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10Cl4S/c1-5(2)3-4-12-6(8)7(9,10)11/h3,6H,4H2,1-2H3.
What are the key properties of 3-methyl-1-(1,2,2,2-tetrachloroethylsulfanyl)but-2-ene?
3-methyl-1-(1,2,2,2-tetrachloroethylsulfanyl)but-2-ene has a molecular weight of 268.04 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1,2,2,2-tetrachloroethylsulfanyl)but-2-ene is sourced from PubChem (CID 12687904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).