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

C23H23NOS — CID 62706068

IUPAC(2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-(2-methylprop-2-enyl)hex-4-ynenitrile
SMILESC=C(C)C[C@@](C#N)(CC#CC)c1ccccc1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C23H23NOS/c1-5-6-15-23(17-24,16-18(2)3)21-9-7-8-10-22(21)26(25)20-13-11-19(4)12-14-20/h7-14H,2,15-16H2,1,3-4H3/t23-,26+/m1/s1
InChIKeyWUJRGCJPZBJCOG-BVAGGSTKSA-N
MW361.51 g/mol
LogP5.30
Rot. Bonds6

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

(2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-(2-methylprop-2-enyl)hex-4-ynenitrile (PubChem CID 62706068) has the molecular formula C23H23NOS and a molecular weight of 361.51 g/mol. Its IUPAC name is (2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-(2-methylprop-2-enyl)hex-4-ynenitrile.

Molecular Properties

Compound Name(2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-(2-methylprop-2-enyl)hex-4-ynenitrile
PubChem CID62706068
Molecular FormulaC23H23NOS
Molecular Weight361.51 g/mol
Exact Mass361.15
IUPAC Name(2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-(2-methylprop-2-enyl)hex-4-ynenitrile
SMILESC=C(C)C[C@@](C#N)(CC#CC)c1ccccc1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C23H23NOS/c1-5-6-15-23(17-24,16-18(2)3)21-9-7-8-10-22(21)26(25)20-13-11-19(4)12-14-20/h7-14H,2,15-16H2,1,3-4H3/t23-,26+/m1/s1
InChIKeyWUJRGCJPZBJCOG-BVAGGSTKSA-N
XLogP5.30
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.51
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E,2S)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-5-phenyl-2-prop-2-ynylpent-4-enenitrile
CID 62706377
4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]pent-4-enenitrile
CID 62705083
(3R)-2-iodo-3-[[2-[(R)-(4-methylphenyl)sulfinyl]phenyl]methyl]pent-1-en-3-ol
CID 42624545
(2R)-2-[(1S,2S)-2-[(1S)-1-hydroxy-2-methylpropyl]-3-oxocyclopentyl]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]propanenitrile
CID 139092521
2-fluoro-6-[(S)-(4-methylphenyl)sulfinyl]benzonitrile
CID 129363821
1-tert-butyl-2-(4-phenylphenyl)sulfinylbenzene
CID 156856490
trimethyl-[[2-(4-methylphenyl)sulfinylphenyl]methyl]silane
CID 85436146
1-(4-methylphenyl)sulfinyl-2-propylbenzene
CID 85436148
(3S)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]pent-1-en-3-ol
CID 25216070
ethyl 2-cyano-2-phenylhex-4-ynoate
CID 24808232
1-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]benzene
CID 102101536
(3S)-2-methyl-3-[2-(4-methylphenyl)sulfinylphenyl]butan-2-ol
CID 101071114

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-(2-methylprop-2-enyl)hex-4-ynenitrile?
The IUPAC name of (2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-(2-methylprop-2-enyl)hex-4-ynenitrile (CID 62706068) is (2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-(2-methylprop-2-enyl)hex-4-ynenitrile.
What is the SMILES notation for (2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-(2-methylprop-2-enyl)hex-4-ynenitrile?
The canonical SMILES for (2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-(2-methylprop-2-enyl)hex-4-ynenitrile is C=C(C)C[C@@](C#N)(CC#CC)c1ccccc1[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-(2-methylprop-2-enyl)hex-4-ynenitrile?
The InChIKey is WUJRGCJPZBJCOG-BVAGGSTKSA-N. The full InChI is InChI=1S/C23H23NOS/c1-5-6-15-23(17-24,16-18(2)3)21-9-7-8-10-22(21)26(25)20-13-11-19(4)12-14-20/h7-14H,2,15-16H2,1,3-4H3/t23-,26+/m1/s1.
What are the key properties of (2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-(2-methylprop-2-enyl)hex-4-ynenitrile?
(2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-(2-methylprop-2-enyl)hex-4-ynenitrile has a molecular weight of 361.51 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-(2-methylprop-2-enyl)hex-4-ynenitrile is sourced from PubChem (CID 62706068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).