4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-methylbenzonitrile

C17H17NS — CID 114483954

IUPAC4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-methylbenzonitrile
SMILESCc1ccc(SCc2ccc(C#N)cc2C)c(C)c1
InChIInChI=1S/C17H17NS/c1-12-4-7-17(14(3)8-12)19-11-16-6-5-15(10-18)9-13(16)2/h4-9H,11H2,1-3H3
InChIKeyBQEBOCKQXWCFFE-UHFFFAOYSA-N
MW267.40 g/mol
LogP4.78
Rot. Bonds3

About 4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-methylbenzonitrile

4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-methylbenzonitrile (PubChem CID 114483954) has the molecular formula C17H17NS and a molecular weight of 267.40 g/mol. Its IUPAC name is 4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-methylbenzonitrile
PubChem CID114483954
Molecular FormulaC17H17NS
Molecular Weight267.40 g/mol
Exact Mass267.11
IUPAC Name4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-methylbenzonitrile
SMILESCc1ccc(SCc2ccc(C#N)cc2C)c(C)c1
InChIInChI=1S/C17H17NS/c1-12-4-7-17(14(3)8-12)19-11-16-6-5-15(10-18)9-13(16)2/h4-9H,11H2,1-3H3
InChIKeyBQEBOCKQXWCFFE-UHFFFAOYSA-N
XLogP4.78
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorobenzonitrile
CID 28538828
4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483915
4-(cyanomethylsulfanyl)-3-methylbenzonitrile
CID 146647194
4-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483936
4-(ethylsulfanylmethyl)-3-methylbenzonitrile
CID 114483972
3-methyl-4-(naphthalen-2-ylsulfanylmethyl)benzonitrile
CID 114483987
3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
CID 114483968
4-[2-(2,4-dimethylphenyl)sulfanylacetyl]benzonitrile
CID 43225040
2-(4-cyano-2-methylphenyl)sulfanylacetic acid
CID 60930017
4-amino-3-[(2-methylphenyl)methylsulfanyl]benzonitrile
CID 113444413
3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 79142640
4-[(3-chloro-2-pyridinyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114484025

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-methylbenzonitrile (CID 114483954) is 4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-methylbenzonitrile is Cc1ccc(SCc2ccc(C#N)cc2C)c(C)c1.
What is the InChIKey of 4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-methylbenzonitrile?
The InChIKey is BQEBOCKQXWCFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NS/c1-12-4-7-17(14(3)8-12)19-11-16-6-5-15(10-18)9-13(16)2/h4-9H,11H2,1-3H3.
What are the key properties of 4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-methylbenzonitrile?
4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-methylbenzonitrile has a molecular weight of 267.40 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-methylbenzonitrile is sourced from PubChem (CID 114483954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).