4-[4-[(1E,3E)-4-sulfanylbuta-1,3-dienyl]phenyl]benzonitrile

C17H13NS — CID 162490527

IUPAC4-[4-[(1E,3E)-4-sulfanylbuta-1,3-dienyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(/C=C/C=C/S)cc2)cc1
InChIInChI=1S/C17H13NS/c18-13-15-6-10-17(11-7-15)16-8-4-14(5-9-16)3-1-2-12-19/h1-12,19H/b3-1+,12-2+
InChIKeyRKWXIZYYNIEGHO-DZPBGTKHSA-N
MW263.37 g/mol
LogP4.68
Rot. Bonds3

About 4-[4-[(1E,3E)-4-sulfanylbuta-1,3-dienyl]phenyl]benzonitrile

4-[4-[(1E,3E)-4-sulfanylbuta-1,3-dienyl]phenyl]benzonitrile (PubChem CID 162490527) has the molecular formula C17H13NS and a molecular weight of 263.37 g/mol. Its IUPAC name is 4-[4-[(1E,3E)-4-sulfanylbuta-1,3-dienyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(1E,3E)-4-sulfanylbuta-1,3-dienyl]phenyl]benzonitrile
PubChem CID162490527
Molecular FormulaC17H13NS
Molecular Weight263.37 g/mol
Exact Mass263.08
IUPAC Name4-[4-[(1E,3E)-4-sulfanylbuta-1,3-dienyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(/C=C/C=C/S)cc2)cc1
InChIInChI=1S/C17H13NS/c18-13-15-6-10-17(11-7-15)16-8-4-14(5-9-16)3-1-2-12-19/h1-12,19H/b3-1+,12-2+
InChIKeyRKWXIZYYNIEGHO-DZPBGTKHSA-N
XLogP4.68
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 10857270
4-prop-1-enylbenzonitrile
CID 68719840
(1Z,3Z)-4-phenylbuta-1,3-diene-1-thiol
CID 11982546
azulene-6-carbonitrile
CID 91533837
4-[(1E,3Z)-4-chloro-4-(4-cyanophenyl)buta-1,3-dienyl]benzonitrile
CID 102346043
4-[(E)-2-[4-(4-cyanoanilino)phenyl]ethenyl]benzonitrile
CID 101467306
4-[(E)-2-(dimethylamino)ethenyl]benzonitrile
CID 75481575
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[(1E,3E)-4-(4-dodecylphenyl)buta-1,3-dienyl]benzonitrile
CID 101235338
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
4-[(E)-3,3,3-trifluoroprop-1-enyl]benzonitrile
CID 10987201
4-[(1E,3E)-4-(4-hexadecoxyphenyl)buta-1,3-dienyl]benzonitrile
CID 101352465

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1E,3E)-4-sulfanylbuta-1,3-dienyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[(1E,3E)-4-sulfanylbuta-1,3-dienyl]phenyl]benzonitrile (CID 162490527) is 4-[4-[(1E,3E)-4-sulfanylbuta-1,3-dienyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(1E,3E)-4-sulfanylbuta-1,3-dienyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(1E,3E)-4-sulfanylbuta-1,3-dienyl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(/C=C/C=C/S)cc2)cc1.
What is the InChIKey of 4-[4-[(1E,3E)-4-sulfanylbuta-1,3-dienyl]phenyl]benzonitrile?
The InChIKey is RKWXIZYYNIEGHO-DZPBGTKHSA-N. The full InChI is InChI=1S/C17H13NS/c18-13-15-6-10-17(11-7-15)16-8-4-14(5-9-16)3-1-2-12-19/h1-12,19H/b3-1+,12-2+.
What are the key properties of 4-[4-[(1E,3E)-4-sulfanylbuta-1,3-dienyl]phenyl]benzonitrile?
4-[4-[(1E,3E)-4-sulfanylbuta-1,3-dienyl]phenyl]benzonitrile has a molecular weight of 263.37 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1E,3E)-4-sulfanylbuta-1,3-dienyl]phenyl]benzonitrile is sourced from PubChem (CID 162490527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).