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

C7H9Cl3S — CID 13066013

IUPAC3-methyl-1-(1,2,2-trichloroethenylsulfanyl)but-2-ene
SMILESCC(C)=CCSC(Cl)=C(Cl)Cl
InChIInChI=1S/C7H9Cl3S/c1-5(2)3-4-11-7(10)6(8)9/h3H,4H2,1-2H3
InChIKeyPDXILRNLAXTVPG-UHFFFAOYSA-N
MW231.57 g/mol
LogP4.53
Rot. Bonds3

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

3-methyl-1-(1,2,2-trichloroethenylsulfanyl)but-2-ene (PubChem CID 13066013) has the molecular formula C7H9Cl3S and a molecular weight of 231.57 g/mol. Its IUPAC name is 3-methyl-1-(1,2,2-trichloroethenylsulfanyl)but-2-ene.

Molecular Properties

Compound Name3-methyl-1-(1,2,2-trichloroethenylsulfanyl)but-2-ene
PubChem CID13066013
Molecular FormulaC7H9Cl3S
Molecular Weight231.57 g/mol
Exact Mass229.95
IUPAC Name3-methyl-1-(1,2,2-trichloroethenylsulfanyl)but-2-ene
SMILESCC(C)=CCSC(Cl)=C(Cl)Cl
InChIInChI=1S/C7H9Cl3S/c1-5(2)3-4-11-7(10)6(8)9/h3H,4H2,1-2H3
InChIKeyPDXILRNLAXTVPG-UHFFFAOYSA-N
XLogP4.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.57
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-methyl-1-(1,2,2-trichloroethenylsulfanyl)but-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Methyl-1-(1,2,2,2-tetrachloroethylsulfanyl)but-2-ene
CID 12687904
2-Methyl-3-(1,2,2-trichloroethenylsulfanyl)prop-1-ene
CID 12687915
2,2-Dichloro-1-[ethyl(3-methylbut-2-enyl)sulfonio]ethenolate
CID 134874181
(Z)-1-[(Z)-1,2-dichloroprop-1-enyl]sulfanyl-2-methylbut-2-ene
CID 134920794
(Z)-2-methyl-1-(1,2,2-trichloroethenylsulfanyl)but-2-ene
CID 134920976
3-[(Z)-1,2-dichloroprop-1-enyl]sulfanyl-2-methylprop-1-ene
CID 134988448
(Z)-1-[(Z)-1,2-dichloroprop-1-enyl]sulfanylbut-2-ene
CID 134988828
(Z)-1-(1,2,2-trichloroethenylsulfanyl)but-2-ene
CID 134988917
2-Chloro-1-methylsulfanylbut-2-ene
CID 54391100
Chloro-dimethyl-(3-methylbut-2-enyl)-lambda4-sulfane
CID 134534994
(Z)-2-chloro-1-methylsulfanylbut-2-ene
CID 173253349
1-(2-Chloroprop-2-enylsulfanyl)-3-methylbut-2-ene
CID 126993161

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1,2,2-trichloroethenylsulfanyl)but-2-ene?
The IUPAC name of 3-methyl-1-(1,2,2-trichloroethenylsulfanyl)but-2-ene (CID 13066013) is 3-methyl-1-(1,2,2-trichloroethenylsulfanyl)but-2-ene.
What is the SMILES notation for 3-methyl-1-(1,2,2-trichloroethenylsulfanyl)but-2-ene?
The canonical SMILES for 3-methyl-1-(1,2,2-trichloroethenylsulfanyl)but-2-ene is CC(C)=CCSC(Cl)=C(Cl)Cl.
What is the InChIKey of 3-methyl-1-(1,2,2-trichloroethenylsulfanyl)but-2-ene?
The InChIKey is PDXILRNLAXTVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl3S/c1-5(2)3-4-11-7(10)6(8)9/h3H,4H2,1-2H3.
What are the key properties of 3-methyl-1-(1,2,2-trichloroethenylsulfanyl)but-2-ene?
3-methyl-1-(1,2,2-trichloroethenylsulfanyl)but-2-ene has a molecular weight of 231.57 g/mol, XLogP of 4.53, 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-trichloroethenylsulfanyl)but-2-ene is sourced from PubChem (CID 13066013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).