4-[(4-methylphenyl)sulfonylsulfanylmethyl]benzonitrile

C15H13NO2S2 — CID 164612467

IUPAC4-[(4-methylphenyl)sulfonylsulfanylmethyl]benzonitrile
SMILESCc1ccc(S(=O)(=O)SCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C15H13NO2S2/c1-12-2-8-15(9-3-12)20(17,18)19-11-14-6-4-13(10-16)5-7-14/h2-9H,11H2,1H3
InChIKeyOSHWRYVCOZUYMD-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.49
Rot. Bonds4

About 4-[(4-methylphenyl)sulfonylsulfanylmethyl]benzonitrile

4-[(4-methylphenyl)sulfonylsulfanylmethyl]benzonitrile (PubChem CID 164612467) has the molecular formula C15H13NO2S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-[(4-methylphenyl)sulfonylsulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-methylphenyl)sulfonylsulfanylmethyl]benzonitrile
PubChem CID164612467
Molecular FormulaC15H13NO2S2
Molecular Weight303.41 g/mol
Exact Mass303.04
IUPAC Name4-[(4-methylphenyl)sulfonylsulfanylmethyl]benzonitrile
SMILESCc1ccc(S(=O)(=O)SCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C15H13NO2S2/c1-12-2-8-15(9-3-12)20(17,18)19-11-14-6-4-13(10-16)5-7-14/h2-9H,11H2,1H3
InChIKeyOSHWRYVCOZUYMD-UHFFFAOYSA-N
XLogP3.49
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)sulfonylsulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(4-methylphenyl)sulfonylsulfanylmethyl]benzonitrile (CID 164612467) is 4-[(4-methylphenyl)sulfonylsulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(4-methylphenyl)sulfonylsulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(4-methylphenyl)sulfonylsulfanylmethyl]benzonitrile is Cc1ccc(S(=O)(=O)SCc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[(4-methylphenyl)sulfonylsulfanylmethyl]benzonitrile?
The InChIKey is OSHWRYVCOZUYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2S2/c1-12-2-8-15(9-3-12)20(17,18)19-11-14-6-4-13(10-16)5-7-14/h2-9H,11H2,1H3.
What are the key properties of 4-[(4-methylphenyl)sulfonylsulfanylmethyl]benzonitrile?
4-[(4-methylphenyl)sulfonylsulfanylmethyl]benzonitrile has a molecular weight of 303.41 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)sulfonylsulfanylmethyl]benzonitrile is sourced from PubChem (CID 164612467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).