2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-fluorobenzonitrile

C14H8Cl2FNS — CID 114014497

IUPAC2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CSc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H8Cl2FNS/c15-11-2-4-13(16)14(6-11)19-8-10-5-12(17)3-1-9(10)7-18/h1-6H,8H2
InChIKeyLEAVJVUGFUDJQP-UHFFFAOYSA-N
MW312.20 g/mol
LogP5.30
Rot. Bonds3

About 2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-fluorobenzonitrile

2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-fluorobenzonitrile (PubChem CID 114014497) has the molecular formula C14H8Cl2FNS and a molecular weight of 312.20 g/mol. Its IUPAC name is 2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-fluorobenzonitrile
PubChem CID114014497
Molecular FormulaC14H8Cl2FNS
Molecular Weight312.20 g/mol
Exact Mass310.97
IUPAC Name2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CSc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H8Cl2FNS/c15-11-2-4-13(16)14(6-11)19-8-10-5-12(17)3-1-9(10)7-18/h1-6H,8H2
InChIKeyLEAVJVUGFUDJQP-UHFFFAOYSA-N
XLogP5.30
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.20
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 64767748
4-fluoro-2-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 64765962
5-[(5-amino-2-chlorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107881834
4-chloro-2-(2,4-difluorophenyl)sulfanylbenzonitrile
CID 63538295
[3-[(2,5-dichlorophenyl)sulfanylmethyl]-2-fluorophenyl]methanamine
CID 107118876
2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzonitrile
CID 103759983
2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904571
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904569
2-[(4-chlorophenoxy)methyl]-4-fluorobenzonitrile
CID 103759928
2-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 79133944
2-bromo-4-[(2,5-dichlorophenyl)sulfanylmethyl]-1-fluorobenzene
CID 55193000
3-[(2,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 103912232

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-fluorobenzonitrile (CID 114014497) is 2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1CSc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-fluorobenzonitrile?
The InChIKey is LEAVJVUGFUDJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2FNS/c15-11-2-4-13(16)14(6-11)19-8-10-5-12(17)3-1-9(10)7-18/h1-6H,8H2.
What are the key properties of 2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-fluorobenzonitrile?
2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-fluorobenzonitrile has a molecular weight of 312.20 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 114014497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).