(2Z,4E)-2-(benzenesulfinyl)-5-phenylpenta-2,4-dienenitrile

C17H13NOS — CID 155814868

IUPAC(2Z,4E)-2-(benzenesulfinyl)-5-phenylpenta-2,4-dienenitrile
SMILESN#C/C(=C/C=C/c1ccccc1)S(=O)c1ccccc1
InChIInChI=1S/C17H13NOS/c18-14-17(20(19)16-11-5-2-6-12-16)13-7-10-15-8-3-1-4-9-15/h1-13H/b10-7+,17-13-
InChIKeyLKFCYVJDWGLXGU-DESBJYGPSA-N
MW279.36 g/mol
LogP3.92
Rot. Bonds4

About (2Z,4E)-2-(benzenesulfinyl)-5-phenylpenta-2,4-dienenitrile

(2Z,4E)-2-(benzenesulfinyl)-5-phenylpenta-2,4-dienenitrile (PubChem CID 155814868) has the molecular formula C17H13NOS and a molecular weight of 279.36 g/mol. Its IUPAC name is (2Z,4E)-2-(benzenesulfinyl)-5-phenylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4E)-2-(benzenesulfinyl)-5-phenylpenta-2,4-dienenitrile
PubChem CID155814868
Molecular FormulaC17H13NOS
Molecular Weight279.36 g/mol
Exact Mass279.07
IUPAC Name(2Z,4E)-2-(benzenesulfinyl)-5-phenylpenta-2,4-dienenitrile
SMILESN#C/C(=C/C=C/c1ccccc1)S(=O)c1ccccc1
InChIInChI=1S/C17H13NOS/c18-14-17(20(19)16-11-5-2-6-12-16)13-7-10-15-8-3-1-4-9-15/h1-13H/b10-7+,17-13-
InChIKeyLKFCYVJDWGLXGU-DESBJYGPSA-N
XLogP3.92
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4E)-2-(benzenesulfinyl)-5-(3-chlorophenyl)penta-2,4-dienenitrile
CID 155807223
[4-(benzenesulfinyl)-4-chlorobuta-1,3-dienyl]benzene
CID 819522
(2Z,4E)-2-ethenyl-5-phenylpenta-2,4-dienenitrile
CID 12034343
2-(7-phenylhepta-2,4,6-trienylidene)propanedinitrile
CID 575621
(2E,4Z)-2-(4-fluorophenyl)-5-phenylpenta-2,4-dienenitrile
CID 20836458
4-(benzenesulfinyl)buta-1,3-dienylbenzene
CID 72756067
2-(4-methoxyphenyl)-5-phenylpenta-2,4-dienenitrile
CID 3317052
(2E,4E)-2-(4-fluorobenzoyl)-5-phenylpenta-2,4-dienenitrile
CID 9337821
1-chloro-4-phenylbuta-1,3-dien-1-ol
CID 88848274
4-methylpenta-1,3-dienylbenzene
CID 3614395
2-(benzylamino)-5-phenylpenta-2,4-dienenitrile
CID 173209079
4-phenylbuta-1,3-dienylbenzene
CID 162273071

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-(benzenesulfinyl)-5-phenylpenta-2,4-dienenitrile?
The IUPAC name of (2Z,4E)-2-(benzenesulfinyl)-5-phenylpenta-2,4-dienenitrile (CID 155814868) is (2Z,4E)-2-(benzenesulfinyl)-5-phenylpenta-2,4-dienenitrile.
What is the SMILES notation for (2Z,4E)-2-(benzenesulfinyl)-5-phenylpenta-2,4-dienenitrile?
The canonical SMILES for (2Z,4E)-2-(benzenesulfinyl)-5-phenylpenta-2,4-dienenitrile is N#C/C(=C/C=C/c1ccccc1)S(=O)c1ccccc1.
What is the InChIKey of (2Z,4E)-2-(benzenesulfinyl)-5-phenylpenta-2,4-dienenitrile?
The InChIKey is LKFCYVJDWGLXGU-DESBJYGPSA-N. The full InChI is InChI=1S/C17H13NOS/c18-14-17(20(19)16-11-5-2-6-12-16)13-7-10-15-8-3-1-4-9-15/h1-13H/b10-7+,17-13-.
What are the key properties of (2Z,4E)-2-(benzenesulfinyl)-5-phenylpenta-2,4-dienenitrile?
(2Z,4E)-2-(benzenesulfinyl)-5-phenylpenta-2,4-dienenitrile has a molecular weight of 279.36 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-(benzenesulfinyl)-5-phenylpenta-2,4-dienenitrile is sourced from PubChem (CID 155814868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).