4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzonitrile

C13H6Cl2FNS — CID 43657535

IUPAC4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzonitrile
SMILESN#Cc1ccc(Sc2cc(Cl)ccc2Cl)c(F)c1
InChIInChI=1S/C13H6Cl2FNS/c14-9-2-3-10(15)13(6-9)18-12-4-1-8(7-17)5-11(12)16/h1-6H
InChIKeyXUBMSBCISDXIGC-UHFFFAOYSA-N
MW298.17 g/mol
LogP5.16
Rot. Bonds2

About 4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzonitrile

4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzonitrile (PubChem CID 43657535) has the molecular formula C13H6Cl2FNS and a molecular weight of 298.17 g/mol. Its IUPAC name is 4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzonitrile
PubChem CID43657535
Molecular FormulaC13H6Cl2FNS
Molecular Weight298.17 g/mol
Exact Mass296.96
IUPAC Name4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzonitrile
SMILESN#Cc1ccc(Sc2cc(Cl)ccc2Cl)c(F)c1
InChIInChI=1S/C13H6Cl2FNS/c14-9-2-3-10(15)13(6-9)18-12-4-1-8(7-17)5-11(12)16/h1-6H
InChIKeyXUBMSBCISDXIGC-UHFFFAOYSA-N
XLogP5.16
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.17
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(2,5-dichlorophenyl)sulfanyl-3-fluorophenyl]methanol
CID 63812756
4-chloro-2-(2,4-difluorophenyl)sulfanylbenzonitrile
CID 63538295
2-(2,5-dichlorophenyl)sulfanylbenzonitrile
CID 29273025
2-(2,5-dichlorophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile
CID 43331170
3-chloro-4-(4-chlorophenyl)sulfanylbenzonitrile
CID 63538752
3-fluoro-4-(2-methoxyphenyl)sulfanylbenzonitrile
CID 61296343
4-(2,5-dichlorophenyl)sulfanyl-3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 142764882
5-chloro-2-(2,5-dichlorophenyl)sulfanylaniline
CID 29298573
N-[[4-(2,5-dichlorophenyl)sulfanyl-3-fluorophenyl]methyl]ethanamine
CID 63805067
5-amino-6-(2,5-dichlorophenyl)sulfanylpyridine-3-carbonitrile
CID 103470786
4-(4-amino-2,6-difluorophenyl)sulfanyl-3-chlorobenzonitrile
CID 55180242
4-(2,4-difluorophenyl)sulfanyl-3-methylbenzonitrile
CID 54934140

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzonitrile?
The IUPAC name of 4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzonitrile (CID 43657535) is 4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzonitrile.
What is the SMILES notation for 4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzonitrile?
The canonical SMILES for 4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzonitrile is N#Cc1ccc(Sc2cc(Cl)ccc2Cl)c(F)c1.
What is the InChIKey of 4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzonitrile?
The InChIKey is XUBMSBCISDXIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2FNS/c14-9-2-3-10(15)13(6-9)18-12-4-1-8(7-17)5-11(12)16/h1-6H.
What are the key properties of 4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzonitrile?
4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzonitrile has a molecular weight of 298.17 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzonitrile is sourced from PubChem (CID 43657535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).