(E)-2-[2-(4-methylphenyl)sulfinylphenyl]hex-4-enenitrile

C19H19NOS — CID 102292041

IUPAC(E)-2-[2-(4-methylphenyl)sulfinylphenyl]hex-4-enenitrile
SMILESC/C=C/CC(C#N)c1ccccc1S(=O)c1ccc(C)cc1
InChIInChI=1S/C19H19NOS/c1-3-4-7-16(14-20)18-8-5-6-9-19(18)22(21)17-12-10-15(2)11-13-17/h3-6,8-13,16H,7H2,1-2H3/b4-3+
InChIKeyYPJSAQNREZUKDU-ONEGZZNKSA-N
MW309.43 g/mol
LogP4.74
Rot. Bonds5

About (E)-2-[2-(4-methylphenyl)sulfinylphenyl]hex-4-enenitrile

(E)-2-[2-(4-methylphenyl)sulfinylphenyl]hex-4-enenitrile (PubChem CID 102292041) has the molecular formula C19H19NOS and a molecular weight of 309.43 g/mol. Its IUPAC name is (E)-2-[2-(4-methylphenyl)sulfinylphenyl]hex-4-enenitrile.

Molecular Properties

Compound Name(E)-2-[2-(4-methylphenyl)sulfinylphenyl]hex-4-enenitrile
PubChem CID102292041
Molecular FormulaC19H19NOS
Molecular Weight309.43 g/mol
Exact Mass309.12
IUPAC Name(E)-2-[2-(4-methylphenyl)sulfinylphenyl]hex-4-enenitrile
SMILESC/C=C/CC(C#N)c1ccccc1S(=O)c1ccc(C)cc1
InChIInChI=1S/C19H19NOS/c1-3-4-7-16(14-20)18-8-5-6-9-19(18)22(21)17-12-10-15(2)11-13-17/h3-6,8-13,16H,7H2,1-2H3/b4-3+
InChIKeyYPJSAQNREZUKDU-ONEGZZNKSA-N
XLogP4.74
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]pent-4-enenitrile
CID 62705083
1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfinylbenzene
CID 102282736
N-[(S)-cyano-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]methyl]-4-methylbenzenesulfonamide
CID 16754095
(2R)-2-[(4-methoxyphenyl)methylamino]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]acetonitrile
CID 16754003
(3S)-2-methyl-3-[2-(4-methylphenyl)sulfinylphenyl]butan-2-ol
CID 101071114
(1S,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol
CID 135061397
N-[(1R,2S)-1-(2-bromophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethyl]-4-methylbenzenesulfinamide
CID 135060994
trimethyl-[[2-(4-methylphenyl)sulfinylphenyl]methyl]silane
CID 85436146
1-(4-methylphenyl)sulfinyl-2-propylbenzene
CID 85436148
2-fluoro-6-[(S)-(4-methylphenyl)sulfinyl]benzonitrile
CID 129363821
1-[(E)-but-2-enyl]sulfinyl-4-methylbenzene
CID 15250886
1-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]benzene
CID 102101536

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-(4-methylphenyl)sulfinylphenyl]hex-4-enenitrile?
The IUPAC name of (E)-2-[2-(4-methylphenyl)sulfinylphenyl]hex-4-enenitrile (CID 102292041) is (E)-2-[2-(4-methylphenyl)sulfinylphenyl]hex-4-enenitrile.
What is the SMILES notation for (E)-2-[2-(4-methylphenyl)sulfinylphenyl]hex-4-enenitrile?
The canonical SMILES for (E)-2-[2-(4-methylphenyl)sulfinylphenyl]hex-4-enenitrile is C/C=C/CC(C#N)c1ccccc1S(=O)c1ccc(C)cc1.
What is the InChIKey of (E)-2-[2-(4-methylphenyl)sulfinylphenyl]hex-4-enenitrile?
The InChIKey is YPJSAQNREZUKDU-ONEGZZNKSA-N. The full InChI is InChI=1S/C19H19NOS/c1-3-4-7-16(14-20)18-8-5-6-9-19(18)22(21)17-12-10-15(2)11-13-17/h3-6,8-13,16H,7H2,1-2H3/b4-3+.
What are the key properties of (E)-2-[2-(4-methylphenyl)sulfinylphenyl]hex-4-enenitrile?
(E)-2-[2-(4-methylphenyl)sulfinylphenyl]hex-4-enenitrile has a molecular weight of 309.43 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-(4-methylphenyl)sulfinylphenyl]hex-4-enenitrile is sourced from PubChem (CID 102292041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).