4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]pent-4-enenitrile

C19H19NOS — CID 62705083

IUPAC4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]pent-4-enenitrile
SMILESC=C(C)CC(C#N)c1ccccc1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C19H19NOS/c1-14(2)12-16(13-20)18-6-4-5-7-19(18)22(21)17-10-8-15(3)9-11-17/h4-11,16H,1,12H2,2-3H3/t16?,22-/m0/s1
InChIKeyKDMWJVKQMJPQOC-XLDIYJRPSA-N
MW309.43 g/mol
LogP4.74
Rot. Bonds5

About 4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]pent-4-enenitrile

4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]pent-4-enenitrile (PubChem CID 62705083) has the molecular formula C19H19NOS and a molecular weight of 309.43 g/mol. Its IUPAC name is 4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]pent-4-enenitrile.

Molecular Properties

Compound Name4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]pent-4-enenitrile
PubChem CID62705083
Molecular FormulaC19H19NOS
Molecular Weight309.43 g/mol
Exact Mass309.12
IUPAC Name4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]pent-4-enenitrile
SMILESC=C(C)CC(C#N)c1ccccc1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C19H19NOS/c1-14(2)12-16(13-20)18-6-4-5-7-19(18)22(21)17-10-8-15(3)9-11-17/h4-11,16H,1,12H2,2-3H3/t16?,22-/m0/s1
InChIKeyKDMWJVKQMJPQOC-XLDIYJRPSA-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

(E)-2-[2-(4-methylphenyl)sulfinylphenyl]hex-4-enenitrile
CID 102292041
(3S)-2-methyl-3-[2-(4-methylphenyl)sulfinylphenyl]butan-2-ol
CID 101071114
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
(2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-(2-methylprop-2-enyl)hex-4-ynenitrile
CID 62706068
(1S,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol
CID 135061397
(3S)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]pent-1-en-3-ol
CID 25216070
(1R)-2-[2-(4-methylphenyl)sulfinylphenyl]-1-phenylethanol
CID 102211608
(1R,2S)-1-(4-chlorophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol
CID 135061588
trimethyl-[[2-(4-methylphenyl)sulfinylphenyl]methyl]silane
CID 85436146
1-(4-methylphenyl)sulfinyl-2-propylbenzene
CID 85436148

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]pent-4-enenitrile?
The IUPAC name of 4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]pent-4-enenitrile (CID 62705083) is 4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]pent-4-enenitrile.
What is the SMILES notation for 4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]pent-4-enenitrile?
The canonical SMILES for 4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]pent-4-enenitrile is C=C(C)CC(C#N)c1ccccc1[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]pent-4-enenitrile?
The InChIKey is KDMWJVKQMJPQOC-XLDIYJRPSA-N. The full InChI is InChI=1S/C19H19NOS/c1-14(2)12-16(13-20)18-6-4-5-7-19(18)22(21)17-10-8-15(3)9-11-17/h4-11,16H,1,12H2,2-3H3/t16?,22-/m0/s1.
What are the key properties of 4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]pent-4-enenitrile?
4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]pent-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 4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]pent-4-enenitrile is sourced from PubChem (CID 62705083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).