(2Z,4E)-2-(benzenesulfinyl)-5-(3-chlorophenyl)penta-2,4-dienenitrile

C17H12ClNOS — CID 155807223

IUPAC(2Z,4E)-2-(benzenesulfinyl)-5-(3-chlorophenyl)penta-2,4-dienenitrile
SMILESN#C/C(=C/C=C/c1cccc(Cl)c1)S(=O)c1ccccc1
InChIInChI=1S/C17H12ClNOS/c18-15-8-4-6-14(12-15)7-5-11-17(13-19)21(20)16-9-2-1-3-10-16/h1-12H/b7-5+,17-11-
InChIKeyWCMYWACCHAFCPJ-UWNNVHOVSA-N
MW313.81 g/mol
LogP4.57
Rot. Bonds4

About (2Z,4E)-2-(benzenesulfinyl)-5-(3-chlorophenyl)penta-2,4-dienenitrile

(2Z,4E)-2-(benzenesulfinyl)-5-(3-chlorophenyl)penta-2,4-dienenitrile (PubChem CID 155807223) has the molecular formula C17H12ClNOS and a molecular weight of 313.81 g/mol. Its IUPAC name is (2Z,4E)-2-(benzenesulfinyl)-5-(3-chlorophenyl)penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4E)-2-(benzenesulfinyl)-5-(3-chlorophenyl)penta-2,4-dienenitrile
PubChem CID155807223
Molecular FormulaC17H12ClNOS
Molecular Weight313.81 g/mol
Exact Mass313.03
IUPAC Name(2Z,4E)-2-(benzenesulfinyl)-5-(3-chlorophenyl)penta-2,4-dienenitrile
SMILESN#C/C(=C/C=C/c1cccc(Cl)c1)S(=O)c1ccccc1
InChIInChI=1S/C17H12ClNOS/c18-15-8-4-6-14(12-15)7-5-11-17(13-19)21(20)16-9-2-1-3-10-16/h1-12H/b7-5+,17-11-
InChIKeyWCMYWACCHAFCPJ-UWNNVHOVSA-N
XLogP4.57
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 54.57
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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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-(benzenesulfinyl)-5-(3-chlorophenyl)penta-2,4-dienenitrile?
The IUPAC name of (2Z,4E)-2-(benzenesulfinyl)-5-(3-chlorophenyl)penta-2,4-dienenitrile (CID 155807223) is (2Z,4E)-2-(benzenesulfinyl)-5-(3-chlorophenyl)penta-2,4-dienenitrile.
What is the SMILES notation for (2Z,4E)-2-(benzenesulfinyl)-5-(3-chlorophenyl)penta-2,4-dienenitrile?
The canonical SMILES for (2Z,4E)-2-(benzenesulfinyl)-5-(3-chlorophenyl)penta-2,4-dienenitrile is N#C/C(=C/C=C/c1cccc(Cl)c1)S(=O)c1ccccc1.
What is the InChIKey of (2Z,4E)-2-(benzenesulfinyl)-5-(3-chlorophenyl)penta-2,4-dienenitrile?
The InChIKey is WCMYWACCHAFCPJ-UWNNVHOVSA-N. The full InChI is InChI=1S/C17H12ClNOS/c18-15-8-4-6-14(12-15)7-5-11-17(13-19)21(20)16-9-2-1-3-10-16/h1-12H/b7-5+,17-11-.
What are the key properties of (2Z,4E)-2-(benzenesulfinyl)-5-(3-chlorophenyl)penta-2,4-dienenitrile?
(2Z,4E)-2-(benzenesulfinyl)-5-(3-chlorophenyl)penta-2,4-dienenitrile has a molecular weight of 313.81 g/mol, XLogP of 4.57, 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-(3-chlorophenyl)penta-2,4-dienenitrile is sourced from PubChem (CID 155807223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).