2,3-dimethyl-1-(1,2,2-trichloroethenylsulfanyl)but-2-ene

C8H11Cl3S — CID 134988967

IUPAC2,3-dimethyl-1-(1,2,2-trichloroethenylsulfanyl)but-2-ene
SMILESCC(C)=C(C)CSC(Cl)=C(Cl)Cl
InChIInChI=1S/C8H11Cl3S/c1-5(2)6(3)4-12-8(11)7(9)10/h4H2,1-3H3
InChIKeyGDEJVWIKBBUULS-UHFFFAOYSA-N
MW245.60 g/mol
LogP4.92
Rot. Bonds3

About 2,3-dimethyl-1-(1,2,2-trichloroethenylsulfanyl)but-2-ene

2,3-dimethyl-1-(1,2,2-trichloroethenylsulfanyl)but-2-ene (PubChem CID 134988967) has the molecular formula C8H11Cl3S and a molecular weight of 245.60 g/mol. Its IUPAC name is 2,3-dimethyl-1-(1,2,2-trichloroethenylsulfanyl)but-2-ene.

Molecular Properties

Compound Name2,3-dimethyl-1-(1,2,2-trichloroethenylsulfanyl)but-2-ene
PubChem CID134988967
Molecular FormulaC8H11Cl3S
Molecular Weight245.60 g/mol
Exact Mass243.96
IUPAC Name2,3-dimethyl-1-(1,2,2-trichloroethenylsulfanyl)but-2-ene
SMILESCC(C)=C(C)CSC(Cl)=C(Cl)Cl
InChIInChI=1S/C8H11Cl3S/c1-5(2)6(3)4-12-8(11)7(9)10/h4H2,1-3H3
InChIKeyGDEJVWIKBBUULS-UHFFFAOYSA-N
XLogP4.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.60
LogP ≤ 54.92
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 2,3-dimethyl-1-(1,2,2-trichloroethenylsulfanyl)but-2-ene?
The IUPAC name of 2,3-dimethyl-1-(1,2,2-trichloroethenylsulfanyl)but-2-ene (CID 134988967) is 2,3-dimethyl-1-(1,2,2-trichloroethenylsulfanyl)but-2-ene.
What is the SMILES notation for 2,3-dimethyl-1-(1,2,2-trichloroethenylsulfanyl)but-2-ene?
The canonical SMILES for 2,3-dimethyl-1-(1,2,2-trichloroethenylsulfanyl)but-2-ene is CC(C)=C(C)CSC(Cl)=C(Cl)Cl.
What is the InChIKey of 2,3-dimethyl-1-(1,2,2-trichloroethenylsulfanyl)but-2-ene?
The InChIKey is GDEJVWIKBBUULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl3S/c1-5(2)6(3)4-12-8(11)7(9)10/h4H2,1-3H3.
What are the key properties of 2,3-dimethyl-1-(1,2,2-trichloroethenylsulfanyl)but-2-ene?
2,3-dimethyl-1-(1,2,2-trichloroethenylsulfanyl)but-2-ene has a molecular weight of 245.60 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-(1,2,2-trichloroethenylsulfanyl)but-2-ene is sourced from PubChem (CID 134988967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).