3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile

C16H15NS — CID 28548098

IUPAC3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile
SMILESCc1ccc(C)c(SCc2cccc(C#N)c2)c1
InChIInChI=1S/C16H15NS/c1-12-6-7-13(2)16(8-12)18-11-15-5-3-4-14(9-15)10-17/h3-9H,11H2,1-2H3
InChIKeyGSPJSPVMJAVMQC-UHFFFAOYSA-N
MW253.37 g/mol
LogP4.47
Rot. Bonds3

About 3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile

3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile (PubChem CID 28548098) has the molecular formula C16H15NS and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile
PubChem CID28548098
Molecular FormulaC16H15NS
Molecular Weight253.37 g/mol
Exact Mass253.09
IUPAC Name3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile
SMILESCc1ccc(C)c(SCc2cccc(C#N)c2)c1
InChIInChI=1S/C16H15NS/c1-12-6-7-13(2)16(8-12)18-11-15-5-3-4-14(9-15)10-17/h3-9H,11H2,1-2H3
InChIKeyGSPJSPVMJAVMQC-UHFFFAOYSA-N
XLogP4.47
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-amino-2-methylphenyl)sulfanylmethyl]benzonitrile
CID 79144003
5-[(2,5-dimethylphenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107882341
3-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile
CID 55225111
3-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 24697197
3-(disulfanylmethyl)benzonitrile
CID 129166878
2-[(3-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 40552199
3-[3-amino-2-(2,5-dimethylphenyl)propyl]benzonitrile
CID 82140987
2-(2,5-dimethylphenyl)sulfanylacetonitrile
CID 3277206
3-[(4-propan-2-ylphenyl)methylsulfanylmethyl]benzonitrile
CID 82178012
3-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile
CID 64665540
3-[(2,5-dimethylphenyl)sulfonylmethyl]benzonitrile
CID 60731180
3-[(2-amino-5-chlorophenyl)sulfanylmethyl]benzonitrile
CID 79528637

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile (CID 28548098) is 3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile is Cc1ccc(C)c(SCc2cccc(C#N)c2)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile?
The InChIKey is GSPJSPVMJAVMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NS/c1-12-6-7-13(2)16(8-12)18-11-15-5-3-4-14(9-15)10-17/h3-9H,11H2,1-2H3.
What are the key properties of 3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile?
3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile has a molecular weight of 253.37 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 28548098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).