1-methylsulfanyl-4-(1,2,2-trifluoroethenyl)benzene

C9H7F3S — CID 71138561

IUPAC1-methylsulfanyl-4-(1,2,2-trifluoroethenyl)benzene
SMILESCSc1ccc(C(F)=C(F)F)cc1
InChIInChI=1S/C9H7F3S/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5H,1H3
InChIKeyMBUHMGQXQAHWTF-UHFFFAOYSA-N
MW204.22 g/mol
LogP3.94
Rot. Bonds2

About 1-methylsulfanyl-4-(1,2,2-trifluoroethenyl)benzene

1-methylsulfanyl-4-(1,2,2-trifluoroethenyl)benzene (PubChem CID 71138561) has the molecular formula C9H7F3S and a molecular weight of 204.22 g/mol. Its IUPAC name is 1-methylsulfanyl-4-(1,2,2-trifluoroethenyl)benzene.

Molecular Properties

Compound Name1-methylsulfanyl-4-(1,2,2-trifluoroethenyl)benzene
PubChem CID71138561
Molecular FormulaC9H7F3S
Molecular Weight204.22 g/mol
Exact Mass204.02
IUPAC Name1-methylsulfanyl-4-(1,2,2-trifluoroethenyl)benzene
SMILESCSc1ccc(C(F)=C(F)F)cc1
InChIInChI=1S/C9H7F3S/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5H,1H3
InChIKeyMBUHMGQXQAHWTF-UHFFFAOYSA-N
XLogP3.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-methylsulfanyl-4-(1,2,2-trifluoroethenyl)benzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-4-(1,2,2-trifluoroethenyl)benzene?
The IUPAC name of 1-methylsulfanyl-4-(1,2,2-trifluoroethenyl)benzene (CID 71138561) is 1-methylsulfanyl-4-(1,2,2-trifluoroethenyl)benzene.
What is the SMILES notation for 1-methylsulfanyl-4-(1,2,2-trifluoroethenyl)benzene?
The canonical SMILES for 1-methylsulfanyl-4-(1,2,2-trifluoroethenyl)benzene is CSc1ccc(C(F)=C(F)F)cc1.
What is the InChIKey of 1-methylsulfanyl-4-(1,2,2-trifluoroethenyl)benzene?
The InChIKey is MBUHMGQXQAHWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3S/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5H,1H3.
What are the key properties of 1-methylsulfanyl-4-(1,2,2-trifluoroethenyl)benzene?
1-methylsulfanyl-4-(1,2,2-trifluoroethenyl)benzene has a molecular weight of 204.22 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-4-(1,2,2-trifluoroethenyl)benzene is sourced from PubChem (CID 71138561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).