1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene

C9H9F3S — CID 10703466

IUPAC1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene
SMILESCc1ccc(SCC(F)(F)F)cc1
InChIInChI=1S/C9H9F3S/c1-7-2-4-8(5-3-7)13-6-9(10,11)12/h2-5H,6H2,1H3
InChIKeyXWMDDMWNRFIRAS-UHFFFAOYSA-N
MW206.23 g/mol
LogP3.65
Rot. Bonds2

About 1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene

1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene (PubChem CID 10703466) has the molecular formula C9H9F3S and a molecular weight of 206.23 g/mol. Its IUPAC name is 1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene
PubChem CID10703466
Molecular FormulaC9H9F3S
Molecular Weight206.23 g/mol
Exact Mass206.04
IUPAC Name1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene
SMILESCc1ccc(SCC(F)(F)F)cc1
InChIInChI=1S/C9H9F3S/c1-7-2-4-8(5-3-7)13-6-9(10,11)12/h2-5H,6H2,1H3
InChIKeyXWMDDMWNRFIRAS-UHFFFAOYSA-N
XLogP3.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene?
The IUPAC name of 1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene (CID 10703466) is 1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene.
What is the SMILES notation for 1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene?
The canonical SMILES for 1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene is Cc1ccc(SCC(F)(F)F)cc1.
What is the InChIKey of 1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene?
The InChIKey is XWMDDMWNRFIRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3S/c1-7-2-4-8(5-3-7)13-6-9(10,11)12/h2-5H,6H2,1H3.
What are the key properties of 1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene?
1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene has a molecular weight of 206.23 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene is sourced from PubChem (CID 10703466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).