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

C27H23NOS — CID 62706222

IUPAC(2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-phenyl-2-prop-2-ynylpent-4-enenitrile
SMILESC#CC[C@](C#N)(CC(=C)c1ccccc1)c1ccccc1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C27H23NOS/c1-4-18-27(20-28,19-22(3)23-10-6-5-7-11-23)25-12-8-9-13-26(25)30(29)24-16-14-21(2)15-17-24/h1,5-17H,3,18-19H2,2H3/t27-,30+/m1/s1
InChIKeyOLBLIMYDJNHSEC-OFSOJUDTSA-N
MW409.55 g/mol
LogP6.05
Rot. Bonds7

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

(2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-phenyl-2-prop-2-ynylpent-4-enenitrile (PubChem CID 62706222) has the molecular formula C27H23NOS and a molecular weight of 409.55 g/mol. Its IUPAC name is (2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-phenyl-2-prop-2-ynylpent-4-enenitrile.

Molecular Properties

Compound Name(2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-phenyl-2-prop-2-ynylpent-4-enenitrile
PubChem CID62706222
Molecular FormulaC27H23NOS
Molecular Weight409.55 g/mol
Exact Mass409.15
IUPAC Name(2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-phenyl-2-prop-2-ynylpent-4-enenitrile
SMILESC#CC[C@](C#N)(CC(=C)c1ccccc1)c1ccccc1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C27H23NOS/c1-4-18-27(20-28,19-22(3)23-10-6-5-7-11-23)25-12-8-9-13-26(25)30(29)24-16-14-21(2)15-17-24/h1,5-17H,3,18-19H2,2H3/t27-,30+/m1/s1
InChIKeyOLBLIMYDJNHSEC-OFSOJUDTSA-N
XLogP6.05
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.55
LogP ≤ 56.05
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 (2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-phenyl-2-prop-2-ynylpent-4-enenitrile?
The IUPAC name of (2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-phenyl-2-prop-2-ynylpent-4-enenitrile (CID 62706222) is (2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-phenyl-2-prop-2-ynylpent-4-enenitrile.
What is the SMILES notation for (2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-phenyl-2-prop-2-ynylpent-4-enenitrile?
The canonical SMILES for (2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-phenyl-2-prop-2-ynylpent-4-enenitrile is C#CC[C@](C#N)(CC(=C)c1ccccc1)c1ccccc1[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-phenyl-2-prop-2-ynylpent-4-enenitrile?
The InChIKey is OLBLIMYDJNHSEC-OFSOJUDTSA-N. The full InChI is InChI=1S/C27H23NOS/c1-4-18-27(20-28,19-22(3)23-10-6-5-7-11-23)25-12-8-9-13-26(25)30(29)24-16-14-21(2)15-17-24/h1,5-17H,3,18-19H2,2H3/t27-,30+/m1/s1.
What are the key properties of (2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-phenyl-2-prop-2-ynylpent-4-enenitrile?
(2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-phenyl-2-prop-2-ynylpent-4-enenitrile has a molecular weight of 409.55 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-phenyl-2-prop-2-ynylpent-4-enenitrile is sourced from PubChem (CID 62706222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).