4-chloro-4-(4-methylphenyl)sulfinyl-3,3-diphenylbutanenitrile

C23H20ClNOS — CID 11165313

IUPAC4-chloro-4-(4-methylphenyl)sulfinyl-3,3-diphenylbutanenitrile
SMILESCc1ccc(S(=O)C(Cl)C(CC#N)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H20ClNOS/c1-18-12-14-21(15-13-18)27(26)22(24)23(16-17-25,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,22H,16H2,1H3
InChIKeyOAMSKAACXALFGR-UHFFFAOYSA-N
MW393.94 g/mol
LogP5.57
Rot. Bonds6

About 4-chloro-4-(4-methylphenyl)sulfinyl-3,3-diphenylbutanenitrile

4-chloro-4-(4-methylphenyl)sulfinyl-3,3-diphenylbutanenitrile (PubChem CID 11165313) has the molecular formula C23H20ClNOS and a molecular weight of 393.94 g/mol. Its IUPAC name is 4-chloro-4-(4-methylphenyl)sulfinyl-3,3-diphenylbutanenitrile.

Molecular Properties

Compound Name4-chloro-4-(4-methylphenyl)sulfinyl-3,3-diphenylbutanenitrile
PubChem CID11165313
Molecular FormulaC23H20ClNOS
Molecular Weight393.94 g/mol
Exact Mass393.10
IUPAC Name4-chloro-4-(4-methylphenyl)sulfinyl-3,3-diphenylbutanenitrile
SMILESCc1ccc(S(=O)C(Cl)C(CC#N)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H20ClNOS/c1-18-12-14-21(15-13-18)27(26)22(24)23(16-17-25,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,22H,16H2,1H3
InChIKeyOAMSKAACXALFGR-UHFFFAOYSA-N
XLogP5.57
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.94
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-4-(4-methylphenyl)sulfinyl-3,3-diphenylbutanenitrile?
The IUPAC name of 4-chloro-4-(4-methylphenyl)sulfinyl-3,3-diphenylbutanenitrile (CID 11165313) is 4-chloro-4-(4-methylphenyl)sulfinyl-3,3-diphenylbutanenitrile.
What is the SMILES notation for 4-chloro-4-(4-methylphenyl)sulfinyl-3,3-diphenylbutanenitrile?
The canonical SMILES for 4-chloro-4-(4-methylphenyl)sulfinyl-3,3-diphenylbutanenitrile is Cc1ccc(S(=O)C(Cl)C(CC#N)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-chloro-4-(4-methylphenyl)sulfinyl-3,3-diphenylbutanenitrile?
The InChIKey is OAMSKAACXALFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNOS/c1-18-12-14-21(15-13-18)27(26)22(24)23(16-17-25,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,22H,16H2,1H3.
What are the key properties of 4-chloro-4-(4-methylphenyl)sulfinyl-3,3-diphenylbutanenitrile?
4-chloro-4-(4-methylphenyl)sulfinyl-3,3-diphenylbutanenitrile has a molecular weight of 393.94 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-(4-methylphenyl)sulfinyl-3,3-diphenylbutanenitrile is sourced from PubChem (CID 11165313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).