1-phenylsulfanyl-2-(trifluoromethyl)benzene

C13H9F3S — CID 42642737

IUPAC1-phenylsulfanyl-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccccc1Sc1ccccc1
InChIInChI=1S/C13H9F3S/c14-13(15,16)11-8-4-5-9-12(11)17-10-6-2-1-3-7-10/h1-9H
InChIKeyNLRHTCIGUKJJKL-UHFFFAOYSA-N
MW254.28 g/mol
LogP4.86
Rot. Bonds2

About 1-phenylsulfanyl-2-(trifluoromethyl)benzene

1-phenylsulfanyl-2-(trifluoromethyl)benzene (PubChem CID 42642737) has the molecular formula C13H9F3S and a molecular weight of 254.28 g/mol. Its IUPAC name is 1-phenylsulfanyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-phenylsulfanyl-2-(trifluoromethyl)benzene
PubChem CID42642737
Molecular FormulaC13H9F3S
Molecular Weight254.28 g/mol
Exact Mass254.04
IUPAC Name1-phenylsulfanyl-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccccc1Sc1ccccc1
InChIInChI=1S/C13H9F3S/c14-13(15,16)11-8-4-5-9-12(11)17-10-6-2-1-3-7-10/h1-9H
InChIKeyNLRHTCIGUKJJKL-UHFFFAOYSA-N
XLogP4.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-phenylsulfanyl-2-(trifluoromethyl)benzene?
The IUPAC name of 1-phenylsulfanyl-2-(trifluoromethyl)benzene (CID 42642737) is 1-phenylsulfanyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-phenylsulfanyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-phenylsulfanyl-2-(trifluoromethyl)benzene is FC(F)(F)c1ccccc1Sc1ccccc1.
What is the InChIKey of 1-phenylsulfanyl-2-(trifluoromethyl)benzene?
The InChIKey is NLRHTCIGUKJJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3S/c14-13(15,16)11-8-4-5-9-12(11)17-10-6-2-1-3-7-10/h1-9H.
What are the key properties of 1-phenylsulfanyl-2-(trifluoromethyl)benzene?
1-phenylsulfanyl-2-(trifluoromethyl)benzene has a molecular weight of 254.28 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylsulfanyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 42642737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).