4-(4-chloro-3-fluorophenyl)sulfanylbenzonitrile

C13H7ClFNS — CID 91876795

IUPAC4-(4-chloro-3-fluorophenyl)sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C13H7ClFNS/c14-12-6-5-11(7-13(12)15)17-10-3-1-9(8-16)2-4-10/h1-7H
InChIKeyAJNDBXJUHNUUPX-UHFFFAOYSA-N
MW263.72 g/mol
LogP4.50
Rot. Bonds2

About 4-(4-chloro-3-fluorophenyl)sulfanylbenzonitrile

4-(4-chloro-3-fluorophenyl)sulfanylbenzonitrile (PubChem CID 91876795) has the molecular formula C13H7ClFNS and a molecular weight of 263.72 g/mol. Its IUPAC name is 4-(4-chloro-3-fluorophenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name4-(4-chloro-3-fluorophenyl)sulfanylbenzonitrile
PubChem CID91876795
Molecular FormulaC13H7ClFNS
Molecular Weight263.72 g/mol
Exact Mass263.00
IUPAC Name4-(4-chloro-3-fluorophenyl)sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C13H7ClFNS/c14-12-6-5-11(7-13(12)15)17-10-3-1-9(8-16)2-4-10/h1-7H
InChIKeyAJNDBXJUHNUUPX-UHFFFAOYSA-N
XLogP4.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-amino-3-chlorophenyl)sulfanylbenzonitrile
CID 91667901
4-(3,5-difluorophenyl)sulfanylbenzonitrile
CID 71817816
2-chloro-6-(3,4-difluorophenyl)sulfanylpyridine-4-carbonitrile
CID 83077186
3-chloro-4-(4-chlorophenyl)sulfanylbenzonitrile
CID 63538752
4-(4-iodophenyl)sulfanylbenzonitrile
CID 91877786
4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzonitrile
CID 43657535
4-(3,4-difluorophenyl)sulfanyl-3,5-difluorobenzonitrile
CID 81283065
5-(4-aminophenyl)sulfanyl-2-chlorobenzonitrile
CID 91880333
4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)benzonitrile
CID 82123165
2-chloro-4-(2-fluorophenyl)sulfanylbenzonitrile
CID 62946841
4-(4-cyanophenyl)sulfanylphthalic acid
CID 91878236
2-(4-chlorophenyl)sulfanylbenzene-1,4-dicarbonitrile
CID 10516242

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-fluorophenyl)sulfanylbenzonitrile?
The IUPAC name of 4-(4-chloro-3-fluorophenyl)sulfanylbenzonitrile (CID 91876795) is 4-(4-chloro-3-fluorophenyl)sulfanylbenzonitrile.
What is the SMILES notation for 4-(4-chloro-3-fluorophenyl)sulfanylbenzonitrile?
The canonical SMILES for 4-(4-chloro-3-fluorophenyl)sulfanylbenzonitrile is N#Cc1ccc(Sc2ccc(Cl)c(F)c2)cc1.
What is the InChIKey of 4-(4-chloro-3-fluorophenyl)sulfanylbenzonitrile?
The InChIKey is AJNDBXJUHNUUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFNS/c14-12-6-5-11(7-13(12)15)17-10-3-1-9(8-16)2-4-10/h1-7H.
What are the key properties of 4-(4-chloro-3-fluorophenyl)sulfanylbenzonitrile?
4-(4-chloro-3-fluorophenyl)sulfanylbenzonitrile has a molecular weight of 263.72 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-fluorophenyl)sulfanylbenzonitrile is sourced from PubChem (CID 91876795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).