2-[(3,4-dichlorophenyl)methylsulfanylmethyl]benzonitrile

C15H11Cl2NS — CID 94804911

IUPAC2-[(3,4-dichlorophenyl)methylsulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H11Cl2NS/c16-14-6-5-11(7-15(14)17)9-19-10-13-4-2-1-3-12(13)8-18/h1-7H,9-10H2
InChIKeyCHTYWQHFNTZVGK-UHFFFAOYSA-N
MW308.23 g/mol
LogP5.30
Rot. Bonds4

About 2-[(3,4-dichlorophenyl)methylsulfanylmethyl]benzonitrile

2-[(3,4-dichlorophenyl)methylsulfanylmethyl]benzonitrile (PubChem CID 94804911) has the molecular formula C15H11Cl2NS and a molecular weight of 308.23 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylsulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylsulfanylmethyl]benzonitrile
PubChem CID94804911
Molecular FormulaC15H11Cl2NS
Molecular Weight308.23 g/mol
Exact Mass307.00
IUPAC Name2-[(3,4-dichlorophenyl)methylsulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H11Cl2NS/c16-14-6-5-11(7-15(14)17)9-19-10-13-4-2-1-3-12(13)8-18/h1-7H,9-10H2
InChIKeyCHTYWQHFNTZVGK-UHFFFAOYSA-N
XLogP5.30
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.23
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3,5-dimethylphenyl)methylsulfanylmethyl]benzonitrile
CID 71628583
2-(cyanomethylsulfanylmethyl)benzonitrile
CID 82178139
4-[(2-chlorophenyl)methylsulfanylmethyl]pyridine-2-carbonitrile
CID 103825985
3-[(3,4-dichlorophenyl)methylsulfanyl]propanenitrile
CID 82181449
ethyl 4-[(2-cyanophenyl)methylsulfanylmethyl]benzoate
CID 94804922
1,2-dichloro-4-[[2-(chloromethyl)phenyl]sulfanylmethyl]benzene
CID 12507907
3-(benzylsulfanylmethyl)-2-fluorobenzonitrile
CID 103886667
2-[(2-cyanophenyl)methylsulfanylmethyl]benzoic acid
CID 82178025
2-(disulfanylmethyl)benzonitrile
CID 129166885
CID 143152957
CID 143152957
2-(3-cyanopropylsulfanylmethyl)benzonitrile
CID 82531261
2-[(3,4-dichlorophenyl)methylsulfanylmethyl]thiophene
CID 5060586

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanylmethyl]benzonitrile?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanylmethyl]benzonitrile (CID 94804911) is 2-[(3,4-dichlorophenyl)methylsulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylsulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylsulfanylmethyl]benzonitrile is N#Cc1ccccc1CSCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylsulfanylmethyl]benzonitrile?
The InChIKey is CHTYWQHFNTZVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2NS/c16-14-6-5-11(7-15(14)17)9-19-10-13-4-2-1-3-12(13)8-18/h1-7H,9-10H2.
What are the key properties of 2-[(3,4-dichlorophenyl)methylsulfanylmethyl]benzonitrile?
2-[(3,4-dichlorophenyl)methylsulfanylmethyl]benzonitrile has a molecular weight of 308.23 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylsulfanylmethyl]benzonitrile is sourced from PubChem (CID 94804911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).