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

C22H21NOS — CID 62705084

IUPAC(2R)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylpent-4-enenitrile
SMILESC#CC[C@](C#N)(CC(=C)C)c1ccccc1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C22H21NOS/c1-5-14-22(16-23,15-17(2)3)20-8-6-7-9-21(20)25(24)19-12-10-18(4)11-13-19/h1,6-13H,2,14-15H2,3-4H3/t22-,25+/m1/s1
InChIKeyBWBLGWOSEDCTKK-RDGATRHJSA-N
MW347.48 g/mol
LogP4.91
Rot. Bonds6

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

(2R)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylpent-4-enenitrile (PubChem CID 62705084) has the molecular formula C22H21NOS and a molecular weight of 347.48 g/mol. Its IUPAC name is (2R)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylpent-4-enenitrile.

Molecular Properties

Compound Name(2R)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylpent-4-enenitrile
PubChem CID62705084
Molecular FormulaC22H21NOS
Molecular Weight347.48 g/mol
Exact Mass347.13
IUPAC Name(2R)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylpent-4-enenitrile
SMILESC#CC[C@](C#N)(CC(=C)C)c1ccccc1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C22H21NOS/c1-5-14-22(16-23,15-17(2)3)20-8-6-7-9-21(20)25(24)19-12-10-18(4)11-13-19/h1,6-13H,2,14-15H2,3-4H3/t22-,25+/m1/s1
InChIKeyBWBLGWOSEDCTKK-RDGATRHJSA-N
XLogP4.91
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 54.91
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)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylpent-4-enenitrile?
The IUPAC name of (2R)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylpent-4-enenitrile (CID 62705084) is (2R)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylpent-4-enenitrile.
What is the SMILES notation for (2R)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylpent-4-enenitrile?
The canonical SMILES for (2R)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylpent-4-enenitrile is C#CC[C@](C#N)(CC(=C)C)c1ccccc1[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (2R)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylpent-4-enenitrile?
The InChIKey is BWBLGWOSEDCTKK-RDGATRHJSA-N. The full InChI is InChI=1S/C22H21NOS/c1-5-14-22(16-23,15-17(2)3)20-8-6-7-9-21(20)25(24)19-12-10-18(4)11-13-19/h1,6-13H,2,14-15H2,3-4H3/t22-,25+/m1/s1.
What are the key properties of (2R)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylpent-4-enenitrile?
(2R)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylpent-4-enenitrile has a molecular weight of 347.48 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylpent-4-enenitrile is sourced from PubChem (CID 62705084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).