2-bromo-4-[(4-chlorophenyl)methylsulfanyl]-3-fluorobenzonitrile

C14H8BrClFNS — CID 107536945

IUPAC2-bromo-4-[(4-chlorophenyl)methylsulfanyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(SCc2ccc(Cl)cc2)c(F)c1Br
InChIInChI=1S/C14H8BrClFNS/c15-13-10(7-18)3-6-12(14(13)17)19-8-9-1-4-11(16)5-2-9/h1-6H,8H2
InChIKeyKWQYBHXGQOJWGN-UHFFFAOYSA-N
MW356.65 g/mol
LogP5.41
Rot. Bonds3

About 2-bromo-4-[(4-chlorophenyl)methylsulfanyl]-3-fluorobenzonitrile

2-bromo-4-[(4-chlorophenyl)methylsulfanyl]-3-fluorobenzonitrile (PubChem CID 107536945) has the molecular formula C14H8BrClFNS and a molecular weight of 356.65 g/mol. Its IUPAC name is 2-bromo-4-[(4-chlorophenyl)methylsulfanyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-[(4-chlorophenyl)methylsulfanyl]-3-fluorobenzonitrile
PubChem CID107536945
Molecular FormulaC14H8BrClFNS
Molecular Weight356.65 g/mol
Exact Mass354.92
IUPAC Name2-bromo-4-[(4-chlorophenyl)methylsulfanyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(SCc2ccc(Cl)cc2)c(F)c1Br
InChIInChI=1S/C14H8BrClFNS/c15-13-10(7-18)3-6-12(14(13)17)19-8-9-1-4-11(16)5-2-9/h1-6H,8H2
InChIKeyKWQYBHXGQOJWGN-UHFFFAOYSA-N
XLogP5.41
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.65
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-3-fluoro-4-(2-methylpropylsulfanyl)benzonitrile
CID 107536877
2-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-3-fluorobenzonitrile
CID 107537517
2-bromo-4-(1-chloropropan-2-ylsulfanyl)-3-fluorobenzonitrile
CID 107537520
2-bromo-4-chloro-3-fluorobenzonitrile
CID 89499906
2-bromo-4-[1-(4-chlorophenyl)ethylamino]-3-fluorobenzonitrile
CID 107533400
2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide
CID 114233627
methyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate
CID 107536890
tert-butyl 2-(3-bromo-4-cyano-2-fluorophenyl)sulfanylacetate
CID 107536944
methyl 3-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanoate
CID 107535760
2-bromo-3-fluoro-4-(4-hydroxyphenyl)sulfanylbenzonitrile
CID 107539547
2-fluoro-5-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 103758898
5-[(5-amino-2-chlorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107881834

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(4-chlorophenyl)methylsulfanyl]-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-[(4-chlorophenyl)methylsulfanyl]-3-fluorobenzonitrile (CID 107536945) is 2-bromo-4-[(4-chlorophenyl)methylsulfanyl]-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-[(4-chlorophenyl)methylsulfanyl]-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-[(4-chlorophenyl)methylsulfanyl]-3-fluorobenzonitrile is N#Cc1ccc(SCc2ccc(Cl)cc2)c(F)c1Br.
What is the InChIKey of 2-bromo-4-[(4-chlorophenyl)methylsulfanyl]-3-fluorobenzonitrile?
The InChIKey is KWQYBHXGQOJWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClFNS/c15-13-10(7-18)3-6-12(14(13)17)19-8-9-1-4-11(16)5-2-9/h1-6H,8H2.
What are the key properties of 2-bromo-4-[(4-chlorophenyl)methylsulfanyl]-3-fluorobenzonitrile?
2-bromo-4-[(4-chlorophenyl)methylsulfanyl]-3-fluorobenzonitrile has a molecular weight of 356.65 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(4-chlorophenyl)methylsulfanyl]-3-fluorobenzonitrile is sourced from PubChem (CID 107536945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).