5-phenyl-4-sulfanylpenta-2,4-dienenitrile

C11H9NS — CID 88761507

IUPAC5-phenyl-4-sulfanylpenta-2,4-dienenitrile
SMILESN#CC=CC(S)=Cc1ccccc1
InChIInChI=1S/C11H9NS/c12-8-4-7-11(13)9-10-5-2-1-3-6-10/h1-7,9,13H
InChIKeyFEDMNDPLROMTHN-UHFFFAOYSA-N
MW187.27 g/mol
LogP3.04
Rot. Bonds2

About 5-phenyl-4-sulfanylpenta-2,4-dienenitrile

5-phenyl-4-sulfanylpenta-2,4-dienenitrile (PubChem CID 88761507) has the molecular formula C11H9NS and a molecular weight of 187.27 g/mol. Its IUPAC name is 5-phenyl-4-sulfanylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name5-phenyl-4-sulfanylpenta-2,4-dienenitrile
PubChem CID88761507
Molecular FormulaC11H9NS
Molecular Weight187.27 g/mol
Exact Mass187.05
IUPAC Name5-phenyl-4-sulfanylpenta-2,4-dienenitrile
SMILESN#CC=CC(S)=Cc1ccccc1
InChIInChI=1S/C11H9NS/c12-8-4-7-11(13)9-10-5-2-1-3-6-10/h1-7,9,13H
InChIKeyFEDMNDPLROMTHN-UHFFFAOYSA-N
XLogP3.04
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-benzylidenehexa-2,5-dienenitrile
CID 88542343
(2Z,4E)-4-[2-(dimethylamino)phenyl]-5-phenylpenta-2,4-dienenitrile
CID 155002673
(2Z,4E)-5-phenylpenta-2,4-dienenitrile
CID 11715210
4,5-dibromo-5-phenylpenta-2,4-dienenitrile;styrene
CID 87583009
(Z)-1-methoxy-2-phenylethenethiol
CID 12543362
(Z)-3-phenyl-2-sulfanylprop-2-enoic acid
CID 5396334
8-cyano-6-methylideneocta-2,4,7-trienoic acid;styrene
CID 121248899
(2Z)-2-benzylidene-3-methylidenebutanedinitrile
CID 88843366
(Z)-2-(chloromethyl)-3-phenylprop-2-enenitrile
CID 22068484
benzyl (E)-3-cyanoprop-2-enoate
CID 15285348
2-(2-cyanoethenyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid
CID 87133982
but-2-ene;5-phenylpenta-2,4-dienenitrile
CID 158887815

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-4-sulfanylpenta-2,4-dienenitrile?
The IUPAC name of 5-phenyl-4-sulfanylpenta-2,4-dienenitrile (CID 88761507) is 5-phenyl-4-sulfanylpenta-2,4-dienenitrile.
What is the SMILES notation for 5-phenyl-4-sulfanylpenta-2,4-dienenitrile?
The canonical SMILES for 5-phenyl-4-sulfanylpenta-2,4-dienenitrile is N#CC=CC(S)=Cc1ccccc1.
What is the InChIKey of 5-phenyl-4-sulfanylpenta-2,4-dienenitrile?
The InChIKey is FEDMNDPLROMTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NS/c12-8-4-7-11(13)9-10-5-2-1-3-6-10/h1-7,9,13H.
What are the key properties of 5-phenyl-4-sulfanylpenta-2,4-dienenitrile?
5-phenyl-4-sulfanylpenta-2,4-dienenitrile has a molecular weight of 187.27 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-4-sulfanylpenta-2,4-dienenitrile is sourced from PubChem (CID 88761507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).