1-phenyl-4-(trifluoromethylsulfanyl)benzene

C13H9F3S — CID 19601797

IUPAC1-phenyl-4-(trifluoromethylsulfanyl)benzene
SMILESFC(F)(F)Sc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H9F3S/c14-13(15,16)17-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
InChIKeySEPQBZDCWHISRJ-UHFFFAOYSA-N
MW254.28 g/mol
LogP4.97
Rot. Bonds2

About 1-phenyl-4-(trifluoromethylsulfanyl)benzene

1-phenyl-4-(trifluoromethylsulfanyl)benzene (PubChem CID 19601797) has the molecular formula C13H9F3S and a molecular weight of 254.28 g/mol. Its IUPAC name is 1-phenyl-4-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-phenyl-4-(trifluoromethylsulfanyl)benzene
PubChem CID19601797
Molecular FormulaC13H9F3S
Molecular Weight254.28 g/mol
Exact Mass254.04
IUPAC Name1-phenyl-4-(trifluoromethylsulfanyl)benzene
SMILESFC(F)(F)Sc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H9F3S/c14-13(15,16)17-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
InChIKeySEPQBZDCWHISRJ-UHFFFAOYSA-N
XLogP4.97
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 ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,4'-Bis-methylsulfanyl-biphenyl
CID 618859
Phenethyl phenyl sulfide
CID 139634
Benzene, 1-methyl-4-(phenylthio)-
CID 138011
Phenyl styryl sulfide
CID 611297
4,4'-Thiobiphenyl
CID 81399
4-Phenylbenzene-1-thiol
CID 2760414
Alpha,alpha-dimethylbenzyl phenyl sulfide
CID 576894
5-(Trifluoromethyl)-5H-dibenzo[B,D]thiophen-5-ium tetrafluoroborate
CID 2777504
4-(Trifluoromethylthio)toluene
CID 2777908
4,4'-Bis(ethylthio)biphenyl
CID 4026825
3-Fluoro-4''-(methylsulfonyl)-4-(trifluoromethyl)biphenyl
CID 44590512
1-Methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzene
CID 2743786

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-phenyl-4-(trifluoromethylsulfanyl)benzene (CID 19601797) is 1-phenyl-4-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-phenyl-4-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-phenyl-4-(trifluoromethylsulfanyl)benzene is FC(F)(F)Sc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-phenyl-4-(trifluoromethylsulfanyl)benzene?
The InChIKey is SEPQBZDCWHISRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3S/c14-13(15,16)17-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H.
What are the key properties of 1-phenyl-4-(trifluoromethylsulfanyl)benzene?
1-phenyl-4-(trifluoromethylsulfanyl)benzene has a molecular weight of 254.28 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 19601797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).