(2S)-2-(4-methylphenyl)sulfonyl-2-phenylpent-4-enenitrile

C18H17NO2S — CID 139037697

IUPAC(2S)-2-(4-methylphenyl)sulfonyl-2-phenylpent-4-enenitrile
SMILESC=CC[C@@](C#N)(c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H17NO2S/c1-3-13-18(14-19,16-7-5-4-6-8-16)22(20,21)17-11-9-15(2)10-12-17/h3-12H,1,13H2,2H3/t18-/m1/s1
InChIKeyJJVXTUSWLAXTTJ-GOSISDBHSA-N
MW311.41 g/mol
LogP3.76
Rot. Bonds5

About (2S)-2-(4-methylphenyl)sulfonyl-2-phenylpent-4-enenitrile

(2S)-2-(4-methylphenyl)sulfonyl-2-phenylpent-4-enenitrile (PubChem CID 139037697) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is (2S)-2-(4-methylphenyl)sulfonyl-2-phenylpent-4-enenitrile.

Molecular Properties

Compound Name(2S)-2-(4-methylphenyl)sulfonyl-2-phenylpent-4-enenitrile
PubChem CID139037697
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name(2S)-2-(4-methylphenyl)sulfonyl-2-phenylpent-4-enenitrile
SMILESC=CC[C@@](C#N)(c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H17NO2S/c1-3-13-18(14-19,16-7-5-4-6-8-16)22(20,21)17-11-9-15(2)10-12-17/h3-12H,1,13H2,2H3/t18-/m1/s1
InChIKeyJJVXTUSWLAXTTJ-GOSISDBHSA-N
XLogP3.76
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methylphenyl)sulfonyl-2-phenylpent-4-enenitrile?
The IUPAC name of (2S)-2-(4-methylphenyl)sulfonyl-2-phenylpent-4-enenitrile (CID 139037697) is (2S)-2-(4-methylphenyl)sulfonyl-2-phenylpent-4-enenitrile.
What is the SMILES notation for (2S)-2-(4-methylphenyl)sulfonyl-2-phenylpent-4-enenitrile?
The canonical SMILES for (2S)-2-(4-methylphenyl)sulfonyl-2-phenylpent-4-enenitrile is C=CC[C@@](C#N)(c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-(4-methylphenyl)sulfonyl-2-phenylpent-4-enenitrile?
The InChIKey is JJVXTUSWLAXTTJ-GOSISDBHSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-3-13-18(14-19,16-7-5-4-6-8-16)22(20,21)17-11-9-15(2)10-12-17/h3-12H,1,13H2,2H3/t18-/m1/s1.
What are the key properties of (2S)-2-(4-methylphenyl)sulfonyl-2-phenylpent-4-enenitrile?
(2S)-2-(4-methylphenyl)sulfonyl-2-phenylpent-4-enenitrile has a molecular weight of 311.41 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methylphenyl)sulfonyl-2-phenylpent-4-enenitrile is sourced from PubChem (CID 139037697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).