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

C16H15NS — CID 91875705

IUPAC2-(2,4,6-trimethylphenyl)sulfanylbenzonitrile
SMILESCc1cc(C)c(Sc2ccccc2C#N)c(C)c1
InChIInChI=1S/C16H15NS/c1-11-8-12(2)16(13(3)9-11)18-15-7-5-4-6-14(15)10-17/h4-9H,1-3H3
InChIKeyDHVREDWDUWBRCG-UHFFFAOYSA-N
MW253.37 g/mol
LogP4.63
Rot. Bonds2

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

2-(2,4,6-trimethylphenyl)sulfanylbenzonitrile (PubChem CID 91875705) has the molecular formula C16H15NS and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-(2,4,6-trimethylphenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name2-(2,4,6-trimethylphenyl)sulfanylbenzonitrile
PubChem CID91875705
Molecular FormulaC16H15NS
Molecular Weight253.37 g/mol
Exact Mass253.09
IUPAC Name2-(2,4,6-trimethylphenyl)sulfanylbenzonitrile
SMILESCc1cc(C)c(Sc2ccccc2C#N)c(C)c1
InChIInChI=1S/C16H15NS/c1-11-8-12(2)16(13(3)9-11)18-15-7-5-4-6-14(15)10-17/h4-9H,1-3H3
InChIKeyDHVREDWDUWBRCG-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

2-(2,4-dimethylphenyl)sulfanyl-3-methylbenzonitrile
CID 107110779
2-(2-methylphenyl)sulfanyl-5-(trifluoromethyl)benzonitrile
CID 1489504
3-(2,4,6-trimethylphenyl)sulfanylbenzonitrile
CID 91875694
2-(2-cyanophenyl)sulfanyl-N-(3,5-dimethylphenyl)benzamide
CID 43008037
2-(propan-2-yldisulfanyl)benzonitrile
CID 141270751
2-(2-chlorophenyl)sulfanylbenzonitrile
CID 15643699
2-(4-tert-butylphenyl)sulfanylbenzonitrile
CID 15643695
2-(2-cyanophenyl)sulfanyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]benzamide
CID 2195049
2-propan-2-ylsulfanylbenzonitrile
CID 18915796
2-methylbenzonitrile
CID 162098401
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile
CID 28602391
methane;1,3,5-trimethyl-2-(2,4,6-trimethylphenyl)sulfanylbenzene
CID 159927452

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6-trimethylphenyl)sulfanylbenzonitrile?
The IUPAC name of 2-(2,4,6-trimethylphenyl)sulfanylbenzonitrile (CID 91875705) is 2-(2,4,6-trimethylphenyl)sulfanylbenzonitrile.
What is the SMILES notation for 2-(2,4,6-trimethylphenyl)sulfanylbenzonitrile?
The canonical SMILES for 2-(2,4,6-trimethylphenyl)sulfanylbenzonitrile is Cc1cc(C)c(Sc2ccccc2C#N)c(C)c1.
What is the InChIKey of 2-(2,4,6-trimethylphenyl)sulfanylbenzonitrile?
The InChIKey is DHVREDWDUWBRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NS/c1-11-8-12(2)16(13(3)9-11)18-15-7-5-4-6-14(15)10-17/h4-9H,1-3H3.
What are the key properties of 2-(2,4,6-trimethylphenyl)sulfanylbenzonitrile?
2-(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 2-(2,4,6-trimethylphenyl)sulfanylbenzonitrile is sourced from PubChem (CID 91875705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).