2-[(4-methylsulfonylphenyl)sulfinylmethyl]benzonitrile

C15H13NO3S2 — CID 64697357

IUPAC2-[(4-methylsulfonylphenyl)sulfinylmethyl]benzonitrile
SMILESCS(=O)(=O)c1ccc(S(=O)Cc2ccccc2C#N)cc1
InChIInChI=1S/C15H13NO3S2/c1-21(18,19)15-8-6-14(7-9-15)20(17)11-13-5-3-2-4-12(13)10-16/h2-9H,11H2,1H3
InChIKeyDISAUIHEWLCEDI-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.27
Rot. Bonds4

About 2-[(4-methylsulfonylphenyl)sulfinylmethyl]benzonitrile

2-[(4-methylsulfonylphenyl)sulfinylmethyl]benzonitrile (PubChem CID 64697357) has the molecular formula C15H13NO3S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-[(4-methylsulfonylphenyl)sulfinylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-methylsulfonylphenyl)sulfinylmethyl]benzonitrile
PubChem CID64697357
Molecular FormulaC15H13NO3S2
Molecular Weight319.41 g/mol
Exact Mass319.03
IUPAC Name2-[(4-methylsulfonylphenyl)sulfinylmethyl]benzonitrile
SMILESCS(=O)(=O)c1ccc(S(=O)Cc2ccccc2C#N)cc1
InChIInChI=1S/C15H13NO3S2/c1-21(18,19)15-8-6-14(7-9-15)20(17)11-13-5-3-2-4-12(13)10-16/h2-9H,11H2,1H3
InChIKeyDISAUIHEWLCEDI-UHFFFAOYSA-N
XLogP2.27
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline
CID 63237875
2-(methylsulfinylmethyl)benzonitrile
CID 64692362
2-[(2-chloro-5-methylsulfonylanilino)methyl]benzonitrile
CID 107935877
2-(pyridin-2-ylsulfinylmethyl)benzonitrile
CID 22764706
2-(2-methylpropylsulfinylmethyl)benzonitrile
CID 64689695
1-methylsulfonyl-4-[(S)-2-phenylethylsulfinyl]benzene
CID 97320202
(2-cyanophenyl)methyl methanesulfonate
CID 107936439
2-[(2-amino-4-methylphenyl)sulfinylmethyl]benzonitrile
CID 81180697
2-fluoro-3-[(4-methylsulfonylphenoxy)methyl]benzonitrile
CID 103886683
2-[(2,4-difluorophenyl)sulfinylmethyl]benzonitrile
CID 64689687
3-ethyl-2-methylsulfonylbenzonitrile
CID 134579165
3-methyl-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile
CID 107106773

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfonylphenyl)sulfinylmethyl]benzonitrile?
The IUPAC name of 2-[(4-methylsulfonylphenyl)sulfinylmethyl]benzonitrile (CID 64697357) is 2-[(4-methylsulfonylphenyl)sulfinylmethyl]benzonitrile.
What is the SMILES notation for 2-[(4-methylsulfonylphenyl)sulfinylmethyl]benzonitrile?
The canonical SMILES for 2-[(4-methylsulfonylphenyl)sulfinylmethyl]benzonitrile is CS(=O)(=O)c1ccc(S(=O)Cc2ccccc2C#N)cc1.
What is the InChIKey of 2-[(4-methylsulfonylphenyl)sulfinylmethyl]benzonitrile?
The InChIKey is DISAUIHEWLCEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S2/c1-21(18,19)15-8-6-14(7-9-15)20(17)11-13-5-3-2-4-12(13)10-16/h2-9H,11H2,1H3.
What are the key properties of 2-[(4-methylsulfonylphenyl)sulfinylmethyl]benzonitrile?
2-[(4-methylsulfonylphenyl)sulfinylmethyl]benzonitrile has a molecular weight of 319.41 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfonylphenyl)sulfinylmethyl]benzonitrile is sourced from PubChem (CID 64697357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).