2-benzylsulfanyl-6-bromo-3-(trifluoromethyl)benzonitrile

C15H9BrF3NS — CID 118257109

IUPAC2-benzylsulfanyl-6-bromo-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(Br)ccc(C(F)(F)F)c1SCc1ccccc1
InChIInChI=1S/C15H9BrF3NS/c16-13-7-6-12(15(17,18)19)14(11(13)8-20)21-9-10-4-2-1-3-5-10/h1-7H,9H2
InChIKeyYXXBVMWXJHVKIW-UHFFFAOYSA-N
MW372.21 g/mol
LogP5.63
Rot. Bonds3

About 2-benzylsulfanyl-6-bromo-3-(trifluoromethyl)benzonitrile

2-benzylsulfanyl-6-bromo-3-(trifluoromethyl)benzonitrile (PubChem CID 118257109) has the molecular formula C15H9BrF3NS and a molecular weight of 372.21 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-bromo-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-6-bromo-3-(trifluoromethyl)benzonitrile
PubChem CID118257109
Molecular FormulaC15H9BrF3NS
Molecular Weight372.21 g/mol
Exact Mass370.96
IUPAC Name2-benzylsulfanyl-6-bromo-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(Br)ccc(C(F)(F)F)c1SCc1ccccc1
InChIInChI=1S/C15H9BrF3NS/c16-13-7-6-12(15(17,18)19)14(11(13)8-20)21-9-10-4-2-1-3-5-10/h1-7H,9H2
InChIKeyYXXBVMWXJHVKIW-UHFFFAOYSA-N
XLogP5.63
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.21
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-bromo-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-benzylsulfanyl-6-bromo-3-(trifluoromethyl)benzonitrile (CID 118257109) is 2-benzylsulfanyl-6-bromo-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-benzylsulfanyl-6-bromo-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-benzylsulfanyl-6-bromo-3-(trifluoromethyl)benzonitrile is N#Cc1c(Br)ccc(C(F)(F)F)c1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-6-bromo-3-(trifluoromethyl)benzonitrile?
The InChIKey is YXXBVMWXJHVKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3NS/c16-13-7-6-12(15(17,18)19)14(11(13)8-20)21-9-10-4-2-1-3-5-10/h1-7H,9H2.
What are the key properties of 2-benzylsulfanyl-6-bromo-3-(trifluoromethyl)benzonitrile?
2-benzylsulfanyl-6-bromo-3-(trifluoromethyl)benzonitrile has a molecular weight of 372.21 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-bromo-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 118257109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).