2-(2,5-dichlorophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile

C14H6Cl2F3NS — CID 43331170

IUPAC2-(2,5-dichlorophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1Sc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H6Cl2F3NS/c15-10-2-3-11(16)13(6-10)21-12-4-1-9(14(17,18)19)5-8(12)7-20/h1-6H
InChIKeyCTXDQHNYPCVYNR-UHFFFAOYSA-N
MW348.18 g/mol
LogP6.04
Rot. Bonds2

About 2-(2,5-dichlorophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile

2-(2,5-dichlorophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile (PubChem CID 43331170) has the molecular formula C14H6Cl2F3NS and a molecular weight of 348.18 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile
PubChem CID43331170
Molecular FormulaC14H6Cl2F3NS
Molecular Weight348.18 g/mol
Exact Mass346.96
IUPAC Name2-(2,5-dichlorophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1Sc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H6Cl2F3NS/c15-10-2-3-11(16)13(6-10)21-12-4-1-9(14(17,18)19)5-8(12)7-20/h1-6H
InChIKeyCTXDQHNYPCVYNR-UHFFFAOYSA-N
XLogP6.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.18
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,5-dichlorophenyl)sulfanylbenzonitrile
CID 29273025
2-(2-methylphenyl)sulfanyl-5-(trifluoromethyl)benzonitrile
CID 1489504
4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzonitrile
CID 43657535
2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile
CID 1489517
2-(5-methylpyrimidin-2-yl)sulfanyl-5-(trifluoromethyl)benzonitrile
CID 61383027
4-chloro-2-(2,4-difluorophenyl)sulfanylbenzonitrile
CID 63538295
2-(3-chloropropylsulfanyl)-5-(trifluoromethyl)benzonitrile
CID 66116086
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile
CID 43331177
2-(2-methylpropylsulfanyl)-5-(trifluoromethyl)benzonitrile
CID 43153616
4-chloro-2-(2,4-dimethylphenyl)sulfanylbenzonitrile
CID 63538754
2-(4-chloro-3-fluorophenyl)-4-(trifluoromethyl)benzonitrile
CID 172989647
2-(2,3-dihydroxypropylsulfanyl)-5-(trifluoromethyl)benzonitrile
CID 79682931

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(2,5-dichlorophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile (CID 43331170) is 2-(2,5-dichlorophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(2,5-dichlorophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(2,5-dichlorophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1Sc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-(2,5-dichlorophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile?
The InChIKey is CTXDQHNYPCVYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl2F3NS/c15-10-2-3-11(16)13(6-10)21-12-4-1-9(14(17,18)19)5-8(12)7-20/h1-6H.
What are the key properties of 2-(2,5-dichlorophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile?
2-(2,5-dichlorophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile has a molecular weight of 348.18 g/mol, XLogP of 6.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43331170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).