4-[(2,5-dimethylphenyl)sulfinylmethyl]-3-methylbenzonitrile

C17H17NOS — CID 114486091

IUPAC4-[(2,5-dimethylphenyl)sulfinylmethyl]-3-methylbenzonitrile
SMILESCc1ccc(C)c(S(=O)Cc2ccc(C#N)cc2C)c1
InChIInChI=1S/C17H17NOS/c1-12-4-5-13(2)17(8-12)20(19)11-16-7-6-15(10-18)9-14(16)3/h4-9H,11H2,1-3H3
InChIKeyOBNNKXCSBKJYHT-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.79
Rot. Bonds3

About 4-[(2,5-dimethylphenyl)sulfinylmethyl]-3-methylbenzonitrile

4-[(2,5-dimethylphenyl)sulfinylmethyl]-3-methylbenzonitrile (PubChem CID 114486091) has the molecular formula C17H17NOS and a molecular weight of 283.40 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)sulfinylmethyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(2,5-dimethylphenyl)sulfinylmethyl]-3-methylbenzonitrile
PubChem CID114486091
Molecular FormulaC17H17NOS
Molecular Weight283.40 g/mol
Exact Mass283.10
IUPAC Name4-[(2,5-dimethylphenyl)sulfinylmethyl]-3-methylbenzonitrile
SMILESCc1ccc(C)c(S(=O)Cc2ccc(C#N)cc2C)c1
InChIInChI=1S/C17H17NOS/c1-12-4-5-13(2)17(8-12)20(19)11-16-7-6-15(10-18)9-14(16)3/h4-9H,11H2,1-3H3
InChIKeyOBNNKXCSBKJYHT-UHFFFAOYSA-N
XLogP3.79
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2,5-dimethylphenyl)sulfinylmethyl]benzonitrile
CID 64691074
4-[(2-aminophenyl)sulfinylmethyl]-3-methylbenzonitrile
CID 114485215
4-[(2,4-difluorophenyl)sulfinylmethyl]-3-methylbenzonitrile
CID 114486106
3-methyl-4-(2-methylpropylsulfinylmethyl)benzonitrile
CID 114486110
3-[(4-cyano-2-methylphenyl)methylsulfinyl]propanoic acid
CID 114485094
3-[(2-amino-5-methylphenyl)sulfinylmethyl]benzonitrile
CID 81183808
4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483954
4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483915
3-[(2-chloro-4-methylphenyl)methylamino]-4-methylbenzonitrile
CID 106862565
4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481611
(4-cyano-2-methylphenyl)methyl 2-amino-5-methylbenzoate
CID 114485188
2-[(2-amino-4-methylphenyl)sulfinylmethyl]benzonitrile
CID 81180697

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylphenyl)sulfinylmethyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(2,5-dimethylphenyl)sulfinylmethyl]-3-methylbenzonitrile (CID 114486091) is 4-[(2,5-dimethylphenyl)sulfinylmethyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(2,5-dimethylphenyl)sulfinylmethyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(2,5-dimethylphenyl)sulfinylmethyl]-3-methylbenzonitrile is Cc1ccc(C)c(S(=O)Cc2ccc(C#N)cc2C)c1.
What is the InChIKey of 4-[(2,5-dimethylphenyl)sulfinylmethyl]-3-methylbenzonitrile?
The InChIKey is OBNNKXCSBKJYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS/c1-12-4-5-13(2)17(8-12)20(19)11-16-7-6-15(10-18)9-14(16)3/h4-9H,11H2,1-3H3.
What are the key properties of 4-[(2,5-dimethylphenyl)sulfinylmethyl]-3-methylbenzonitrile?
4-[(2,5-dimethylphenyl)sulfinylmethyl]-3-methylbenzonitrile has a molecular weight of 283.40 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylphenyl)sulfinylmethyl]-3-methylbenzonitrile is sourced from PubChem (CID 114486091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).