3-(2,4,6-trimethylphenyl)sulfanylbenzonitrile

C16H15NS — CID 91875694

IUPAC3-(2,4,6-trimethylphenyl)sulfanylbenzonitrile
SMILESCc1cc(C)c(Sc2cccc(C#N)c2)c(C)c1
InChIInChI=1S/C16H15NS/c1-11-7-12(2)16(13(3)8-11)18-15-6-4-5-14(9-15)10-17/h4-9H,1-3H3
InChIKeyLWZTZXSWJPMGAN-UHFFFAOYSA-N
MW253.37 g/mol
LogP4.63
Rot. Bonds2

About 3-(2,4,6-trimethylphenyl)sulfanylbenzonitrile

3-(2,4,6-trimethylphenyl)sulfanylbenzonitrile (PubChem CID 91875694) has the molecular formula C16H15NS and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-(2,4,6-trimethylphenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name3-(2,4,6-trimethylphenyl)sulfanylbenzonitrile
PubChem CID91875694
Molecular FormulaC16H15NS
Molecular Weight253.37 g/mol
Exact Mass253.09
IUPAC Name3-(2,4,6-trimethylphenyl)sulfanylbenzonitrile
SMILESCc1cc(C)c(Sc2cccc(C#N)c2)c(C)c1
InChIInChI=1S/C16H15NS/c1-11-7-12(2)16(13(3)8-11)18-15-6-4-5-14(9-15)10-17/h4-9H,1-3H3
InChIKeyLWZTZXSWJPMGAN-UHFFFAOYSA-N
XLogP4.63
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-amino-2,6-dimethylphenyl)sulfanylbenzonitrile
CID 129016297
2-(2,4,6-trimethylphenyl)sulfanylbenzonitrile
CID 91875705
3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
CID 102818482
3-(6-methylquinazolin-4-yl)sulfanylbenzonitrile
CID 133430096
3-pyridin-2-ylsulfanylbenzonitrile
CID 102335720
3-[(2,4,6-trimethylphenyl)methoxy]benzonitrile
CID 55070484
cobalt;3-ethylsulfanylbenzonitrile
CID 58657501
3-[1-(2,4,6-trimethylanilino)ethyl]benzonitrile
CID 60924468
3-[[(3,5-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54980443
3-(2-iodoethylsulfanyl)benzonitrile
CID 58656068
3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile
CID 28548098
3-prop-2-enylsulfanylbenzonitrile
CID 101210262

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,6-trimethylphenyl)sulfanylbenzonitrile?
The IUPAC name of 3-(2,4,6-trimethylphenyl)sulfanylbenzonitrile (CID 91875694) is 3-(2,4,6-trimethylphenyl)sulfanylbenzonitrile.
What is the SMILES notation for 3-(2,4,6-trimethylphenyl)sulfanylbenzonitrile?
The canonical SMILES for 3-(2,4,6-trimethylphenyl)sulfanylbenzonitrile is Cc1cc(C)c(Sc2cccc(C#N)c2)c(C)c1.
What is the InChIKey of 3-(2,4,6-trimethylphenyl)sulfanylbenzonitrile?
The InChIKey is LWZTZXSWJPMGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NS/c1-11-7-12(2)16(13(3)8-11)18-15-6-4-5-14(9-15)10-17/h4-9H,1-3H3.
What are the key properties of 3-(2,4,6-trimethylphenyl)sulfanylbenzonitrile?
3-(2,4,6-trimethylphenyl)sulfanylbenzonitrile has a molecular weight of 253.37 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,6-trimethylphenyl)sulfanylbenzonitrile is sourced from PubChem (CID 91875694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).