(E,2R)-2-but-2-ynyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-4-enenitrile

C23H23NOS — CID 62706072

IUPAC(E,2R)-2-but-2-ynyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-4-enenitrile
SMILESCC#CC[C@](C#N)(C/C=C/C)c1ccccc1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C23H23NOS/c1-4-6-16-23(18-24,17-7-5-2)21-10-8-9-11-22(21)26(25)20-14-12-19(3)13-15-20/h4,6,8-15H,16-17H2,1-3H3/b6-4+/t23-,26-/m0/s1
InChIKeyYFUFTVJBFSHJIC-OAECKPJCSA-N
MW361.51 g/mol
LogP5.30
Rot. Bonds6

About (E,2R)-2-but-2-ynyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-4-enenitrile

(E,2R)-2-but-2-ynyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-4-enenitrile (PubChem CID 62706072) has the molecular formula C23H23NOS and a molecular weight of 361.51 g/mol. Its IUPAC name is (E,2R)-2-but-2-ynyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-4-enenitrile.

Molecular Properties

Compound Name(E,2R)-2-but-2-ynyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-4-enenitrile
PubChem CID62706072
Molecular FormulaC23H23NOS
Molecular Weight361.51 g/mol
Exact Mass361.15
IUPAC Name(E,2R)-2-but-2-ynyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-4-enenitrile
SMILESCC#CC[C@](C#N)(C/C=C/C)c1ccccc1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C23H23NOS/c1-4-6-16-23(18-24,17-7-5-2)21-10-8-9-11-22(21)26(25)20-14-12-19(3)13-15-20/h4,6,8-15H,16-17H2,1-3H3/b6-4+/t23-,26-/m0/s1
InChIKeyYFUFTVJBFSHJIC-OAECKPJCSA-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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Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-but-2-ynyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-4-enenitrile?
The IUPAC name of (E,2R)-2-but-2-ynyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-4-enenitrile (CID 62706072) is (E,2R)-2-but-2-ynyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-4-enenitrile.
What is the SMILES notation for (E,2R)-2-but-2-ynyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-4-enenitrile?
The canonical SMILES for (E,2R)-2-but-2-ynyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-4-enenitrile is CC#CC[C@](C#N)(C/C=C/C)c1ccccc1[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (E,2R)-2-but-2-ynyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-4-enenitrile?
The InChIKey is YFUFTVJBFSHJIC-OAECKPJCSA-N. The full InChI is InChI=1S/C23H23NOS/c1-4-6-16-23(18-24,17-7-5-2)21-10-8-9-11-22(21)26(25)20-14-12-19(3)13-15-20/h4,6,8-15H,16-17H2,1-3H3/b6-4+/t23-,26-/m0/s1.
What are the key properties of (E,2R)-2-but-2-ynyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-4-enenitrile?
(E,2R)-2-but-2-ynyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-4-enenitrile 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 (E,2R)-2-but-2-ynyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-4-enenitrile is sourced from PubChem (CID 62706072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).