4-[(2,5-dimethylphenyl)sulfinylmethyl]benzonitrile

C16H15NOS — CID 64691074

IUPAC4-[(2,5-dimethylphenyl)sulfinylmethyl]benzonitrile
SMILESCc1ccc(C)c(S(=O)Cc2ccc(C#N)cc2)c1
InChIInChI=1S/C16H15NOS/c1-12-3-4-13(2)16(9-12)19(18)11-15-7-5-14(10-17)6-8-15/h3-9H,11H2,1-2H3
InChIKeyWDSFCINOOBSESU-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.48
Rot. Bonds3

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

4-[(2,5-dimethylphenyl)sulfinylmethyl]benzonitrile (PubChem CID 64691074) has the molecular formula C16H15NOS and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)sulfinylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(2,5-dimethylphenyl)sulfinylmethyl]benzonitrile
PubChem CID64691074
Molecular FormulaC16H15NOS
Molecular Weight269.37 g/mol
Exact Mass269.09
IUPAC Name4-[(2,5-dimethylphenyl)sulfinylmethyl]benzonitrile
SMILESCc1ccc(C)c(S(=O)Cc2ccc(C#N)cc2)c1
InChIInChI=1S/C16H15NOS/c1-12-3-4-13(2)16(9-12)19(18)11-15-7-5-14(10-17)6-8-15/h3-9H,11H2,1-2H3
InChIKeyWDSFCINOOBSESU-UHFFFAOYSA-N
XLogP3.48
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylphenyl)sulfinylmethyl]benzonitrile?
The IUPAC name of 4-[(2,5-dimethylphenyl)sulfinylmethyl]benzonitrile (CID 64691074) is 4-[(2,5-dimethylphenyl)sulfinylmethyl]benzonitrile.
What is the SMILES notation for 4-[(2,5-dimethylphenyl)sulfinylmethyl]benzonitrile?
The canonical SMILES for 4-[(2,5-dimethylphenyl)sulfinylmethyl]benzonitrile is Cc1ccc(C)c(S(=O)Cc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[(2,5-dimethylphenyl)sulfinylmethyl]benzonitrile?
The InChIKey is WDSFCINOOBSESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS/c1-12-3-4-13(2)16(9-12)19(18)11-15-7-5-14(10-17)6-8-15/h3-9H,11H2,1-2H3.
What are the key properties of 4-[(2,5-dimethylphenyl)sulfinylmethyl]benzonitrile?
4-[(2,5-dimethylphenyl)sulfinylmethyl]benzonitrile has a molecular weight of 269.37 g/mol, XLogP of 3.48, 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]benzonitrile is sourced from PubChem (CID 64691074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).