(E,2S)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-5-phenyl-2-prop-2-ynylpent-4-enenitrile

C28H25NOS — CID 62706377

IUPAC(E,2S)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-5-phenyl-2-prop-2-ynylpent-4-enenitrile
SMILESC#CC[C@](C#N)(C/C(C)=C/c1ccccc1)c1ccccc1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C28H25NOS/c1-4-18-28(21-29,20-23(3)19-24-10-6-5-7-11-24)26-12-8-9-13-27(26)31(30)25-16-14-22(2)15-17-25/h1,5-17,19H,18,20H2,2-3H3/b23-19+/t28-,31+/m1/s1
InChIKeyRLYXSDPSDPRBJK-MPDWXNECSA-N
MW423.58 g/mol
LogP6.44
Rot. Bonds7

About (E,2S)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-5-phenyl-2-prop-2-ynylpent-4-enenitrile

(E,2S)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-5-phenyl-2-prop-2-ynylpent-4-enenitrile (PubChem CID 62706377) has the molecular formula C28H25NOS and a molecular weight of 423.58 g/mol. Its IUPAC name is (E,2S)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-5-phenyl-2-prop-2-ynylpent-4-enenitrile.

Molecular Properties

Compound Name(E,2S)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-5-phenyl-2-prop-2-ynylpent-4-enenitrile
PubChem CID62706377
Molecular FormulaC28H25NOS
Molecular Weight423.58 g/mol
Exact Mass423.17
IUPAC Name(E,2S)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-5-phenyl-2-prop-2-ynylpent-4-enenitrile
SMILESC#CC[C@](C#N)(C/C(C)=C/c1ccccc1)c1ccccc1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C28H25NOS/c1-4-18-28(21-29,20-23(3)19-24-10-6-5-7-11-24)26-12-8-9-13-27(26)31(30)25-16-14-22(2)15-17-25/h1,5-17,19H,18,20H2,2-3H3/b23-19+/t28-,31+/m1/s1
InChIKeyRLYXSDPSDPRBJK-MPDWXNECSA-N
XLogP6.44
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2S)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-5-phenyl-2-prop-2-ynylpent-4-enenitrile?
The IUPAC name of (E,2S)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-5-phenyl-2-prop-2-ynylpent-4-enenitrile (CID 62706377) is (E,2S)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-5-phenyl-2-prop-2-ynylpent-4-enenitrile.
What is the SMILES notation for (E,2S)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-5-phenyl-2-prop-2-ynylpent-4-enenitrile?
The canonical SMILES for (E,2S)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-5-phenyl-2-prop-2-ynylpent-4-enenitrile is C#CC[C@](C#N)(C/C(C)=C/c1ccccc1)c1ccccc1[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (E,2S)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-5-phenyl-2-prop-2-ynylpent-4-enenitrile?
The InChIKey is RLYXSDPSDPRBJK-MPDWXNECSA-N. The full InChI is InChI=1S/C28H25NOS/c1-4-18-28(21-29,20-23(3)19-24-10-6-5-7-11-24)26-12-8-9-13-27(26)31(30)25-16-14-22(2)15-17-25/h1,5-17,19H,18,20H2,2-3H3/b23-19+/t28-,31+/m1/s1.
What are the key properties of (E,2S)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-5-phenyl-2-prop-2-ynylpent-4-enenitrile?
(E,2S)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-5-phenyl-2-prop-2-ynylpent-4-enenitrile has a molecular weight of 423.58 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-5-phenyl-2-prop-2-ynylpent-4-enenitrile is sourced from PubChem (CID 62706377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).