(2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-(2-phenylprop-2-enyl)hex-4-ynenitrile

C28H25NOS — CID 62706224

IUPAC(2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-(2-phenylprop-2-enyl)hex-4-ynenitrile
SMILESC=C(C[C@@](C#N)(CC#CC)c1ccccc1[S@@](=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C28H25NOS/c1-4-5-19-28(21-29,20-23(3)24-11-7-6-8-12-24)26-13-9-10-14-27(26)31(30)25-17-15-22(2)16-18-25/h6-18H,3,19-20H2,1-2H3/t28-,31+/m1/s1
InChIKeyOTDMNJKDBMFGAY-MVSFAKPFSA-N
MW423.58 g/mol
LogP6.44
Rot. Bonds7

About (2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-(2-phenylprop-2-enyl)hex-4-ynenitrile

(2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-(2-phenylprop-2-enyl)hex-4-ynenitrile (PubChem CID 62706224) has the molecular formula C28H25NOS and a molecular weight of 423.58 g/mol. Its IUPAC name is (2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-(2-phenylprop-2-enyl)hex-4-ynenitrile.

Molecular Properties

Compound Name(2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-(2-phenylprop-2-enyl)hex-4-ynenitrile
PubChem CID62706224
Molecular FormulaC28H25NOS
Molecular Weight423.58 g/mol
Exact Mass423.17
IUPAC Name(2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-(2-phenylprop-2-enyl)hex-4-ynenitrile
SMILESC=C(C[C@@](C#N)(CC#CC)c1ccccc1[S@@](=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C28H25NOS/c1-4-5-19-28(21-29,20-23(3)24-11-7-6-8-12-24)26-13-9-10-14-27(26)31(30)25-17-15-22(2)16-18-25/h6-18H,3,19-20H2,1-2H3/t28-,31+/m1/s1
InChIKeyOTDMNJKDBMFGAY-MVSFAKPFSA-N
XLogP6.44
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-(2-phenylprop-2-enyl)hex-4-ynenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-(2-phenylprop-2-enyl)hex-4-ynenitrile?
The IUPAC name of (2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-(2-phenylprop-2-enyl)hex-4-ynenitrile (CID 62706224) is (2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-(2-phenylprop-2-enyl)hex-4-ynenitrile.
What is the SMILES notation for (2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-(2-phenylprop-2-enyl)hex-4-ynenitrile?
The canonical SMILES for (2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-(2-phenylprop-2-enyl)hex-4-ynenitrile is C=C(C[C@@](C#N)(CC#CC)c1ccccc1[S@@](=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of (2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-(2-phenylprop-2-enyl)hex-4-ynenitrile?
The InChIKey is OTDMNJKDBMFGAY-MVSFAKPFSA-N. The full InChI is InChI=1S/C28H25NOS/c1-4-5-19-28(21-29,20-23(3)24-11-7-6-8-12-24)26-13-9-10-14-27(26)31(30)25-17-15-22(2)16-18-25/h6-18H,3,19-20H2,1-2H3/t28-,31+/m1/s1.
What are the key properties of (2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-(2-phenylprop-2-enyl)hex-4-ynenitrile?
(2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-(2-phenylprop-2-enyl)hex-4-ynenitrile has a molecular weight of 423.58 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-(2-phenylprop-2-enyl)hex-4-ynenitrile is sourced from PubChem (CID 62706224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).