2-phenylsulfanyl-5-(trifluoromethyl)benzonitrile

C14H8F3NS — CID 1489521

IUPAC2-phenylsulfanyl-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1Sc1ccccc1
InChIInChI=1S/C14H8F3NS/c15-14(16,17)11-6-7-13(10(8-11)9-18)19-12-4-2-1-3-5-12/h1-8H
InChIKeyGLHKBIKSXBHAAO-UHFFFAOYSA-N
MW279.29 g/mol
LogP4.73
Rot. Bonds2

About 2-phenylsulfanyl-5-(trifluoromethyl)benzonitrile

2-phenylsulfanyl-5-(trifluoromethyl)benzonitrile (PubChem CID 1489521) has the molecular formula C14H8F3NS and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-phenylsulfanyl-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-phenylsulfanyl-5-(trifluoromethyl)benzonitrile
PubChem CID1489521
Molecular FormulaC14H8F3NS
Molecular Weight279.29 g/mol
Exact Mass279.03
IUPAC Name2-phenylsulfanyl-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1Sc1ccccc1
InChIInChI=1S/C14H8F3NS/c15-14(16,17)11-6-7-13(10(8-11)9-18)19-12-4-2-1-3-5-12/h1-8H
InChIKeyGLHKBIKSXBHAAO-UHFFFAOYSA-N
XLogP4.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-phenylsulfanyl-5-(trifluoromethyl)benzonitrile (CID 1489521) is 2-phenylsulfanyl-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-phenylsulfanyl-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-phenylsulfanyl-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1Sc1ccccc1.
What is the InChIKey of 2-phenylsulfanyl-5-(trifluoromethyl)benzonitrile?
The InChIKey is GLHKBIKSXBHAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NS/c15-14(16,17)11-6-7-13(10(8-11)9-18)19-12-4-2-1-3-5-12/h1-8H.
What are the key properties of 2-phenylsulfanyl-5-(trifluoromethyl)benzonitrile?
2-phenylsulfanyl-5-(trifluoromethyl)benzonitrile has a molecular weight of 279.29 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 1489521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).