(2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylpent-4-enenitrile

C21H19NOS — CID 62705886

IUPAC(2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylpent-4-enenitrile
SMILESC#CC[C@](C#N)(CC=C)c1ccccc1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C21H19NOS/c1-4-14-21(16-22,15-5-2)19-8-6-7-9-20(19)24(23)18-12-10-17(3)11-13-18/h1,5-13H,2,14-15H2,3H3/t21-,24+/m1/s1
InChIKeyXEGAGYQUJYWNMQ-QPPBQGQZSA-N
MW333.46 g/mol
LogP4.52
Rot. Bonds6

About (2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylpent-4-enenitrile

(2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylpent-4-enenitrile (PubChem CID 62705886) has the molecular formula C21H19NOS and a molecular weight of 333.46 g/mol. Its IUPAC name is (2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylpent-4-enenitrile.

Molecular Properties

Compound Name(2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylpent-4-enenitrile
PubChem CID62705886
Molecular FormulaC21H19NOS
Molecular Weight333.46 g/mol
Exact Mass333.12
IUPAC Name(2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylpent-4-enenitrile
SMILESC#CC[C@](C#N)(CC=C)c1ccccc1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C21H19NOS/c1-4-14-21(16-22,15-5-2)19-8-6-7-9-20(19)24(23)18-12-10-17(3)11-13-18/h1,5-13H,2,14-15H2,3H3/t21-,24+/m1/s1
InChIKeyXEGAGYQUJYWNMQ-QPPBQGQZSA-N
XLogP4.52
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 54.52
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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylpent-4-enenitrile?
The IUPAC name of (2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylpent-4-enenitrile (CID 62705886) is (2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylpent-4-enenitrile.
What is the SMILES notation for (2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylpent-4-enenitrile?
The canonical SMILES for (2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylpent-4-enenitrile is C#CC[C@](C#N)(CC=C)c1ccccc1[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylpent-4-enenitrile?
The InChIKey is XEGAGYQUJYWNMQ-QPPBQGQZSA-N. The full InChI is InChI=1S/C21H19NOS/c1-4-14-21(16-22,15-5-2)19-8-6-7-9-20(19)24(23)18-12-10-17(3)11-13-18/h1,5-13H,2,14-15H2,3H3/t21-,24+/m1/s1.
What are the key properties of (2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylpent-4-enenitrile?
(2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylpent-4-enenitrile has a molecular weight of 333.46 g/mol, XLogP of 4.52, 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-prop-2-ynylpent-4-enenitrile is sourced from PubChem (CID 62705886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).