(2E,4E)-4-methyl-6-phenylsulfanylhexa-2,4-dienenitrile

C13H13NS — CID 15201225

IUPAC(2E,4E)-4-methyl-6-phenylsulfanylhexa-2,4-dienenitrile
SMILESCC(/C=C/C#N)=C\CSc1ccccc1
InChIInChI=1S/C13H13NS/c1-12(6-5-10-14)9-11-15-13-7-3-2-4-8-13/h2-9H,11H2,1H3/b6-5+,12-9+
InChIKeyZLFHLHSKCZZATG-HFACTSAFSA-N
MW215.32 g/mol
LogP3.80
Rot. Bonds4

About (2E,4E)-4-methyl-6-phenylsulfanylhexa-2,4-dienenitrile

(2E,4E)-4-methyl-6-phenylsulfanylhexa-2,4-dienenitrile (PubChem CID 15201225) has the molecular formula C13H13NS and a molecular weight of 215.32 g/mol. Its IUPAC name is (2E,4E)-4-methyl-6-phenylsulfanylhexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-4-methyl-6-phenylsulfanylhexa-2,4-dienenitrile
PubChem CID15201225
Molecular FormulaC13H13NS
Molecular Weight215.32 g/mol
Exact Mass215.08
IUPAC Name(2E,4E)-4-methyl-6-phenylsulfanylhexa-2,4-dienenitrile
SMILESCC(/C=C/C#N)=C\CSc1ccccc1
InChIInChI=1S/C13H13NS/c1-12(6-5-10-14)9-11-15-13-7-3-2-4-8-13/h2-9H,11H2,1H3/b6-5+,12-9+
InChIKeyZLFHLHSKCZZATG-HFACTSAFSA-N
XLogP3.80
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 53.80
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

(E)-2-methyl-4-phenylsulfanylbut-2-enal
CID 11264002
[(2E)-3,8-dimethylnona-2,7-dienyl]sulfanylbenzene
CID 101174160
5-phenylsulfanylpent-3-en-2-one
CID 57042164
(E)-3-phenylsulfanylbut-2-enenitrile
CID 12582531
[(2E,7E)-4-ethyl-3,4,8,9,9-pentamethylundeca-2,7-dienyl]sulfanylbenzene
CID 131977515
[(Z)-2-methylhept-2-en-6-ynyl]sulfanylbenzene
CID 102056810
[(Z)-3,5,5-trichloropent-2-enyl]sulfanylbenzene
CID 23264695
[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbenzene
CID 59671970
(E)-4-(3-chlorophenyl)sulfanylbut-2-enenitrile
CID 131233629
2-ethyl-3-phenylsulfanylbut-2-enenitrile
CID 139616080
3,3-bis(phenylsulfanyl)prop-2-enenitrile
CID 14419382
[(Z)-3-chloroprop-2-enyl]sulfanylbenzene
CID 6092909

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-4-methyl-6-phenylsulfanylhexa-2,4-dienenitrile?
The IUPAC name of (2E,4E)-4-methyl-6-phenylsulfanylhexa-2,4-dienenitrile (CID 15201225) is (2E,4E)-4-methyl-6-phenylsulfanylhexa-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-4-methyl-6-phenylsulfanylhexa-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-4-methyl-6-phenylsulfanylhexa-2,4-dienenitrile is CC(/C=C/C#N)=C\CSc1ccccc1.
What is the InChIKey of (2E,4E)-4-methyl-6-phenylsulfanylhexa-2,4-dienenitrile?
The InChIKey is ZLFHLHSKCZZATG-HFACTSAFSA-N. The full InChI is InChI=1S/C13H13NS/c1-12(6-5-10-14)9-11-15-13-7-3-2-4-8-13/h2-9H,11H2,1H3/b6-5+,12-9+.
What are the key properties of (2E,4E)-4-methyl-6-phenylsulfanylhexa-2,4-dienenitrile?
(2E,4E)-4-methyl-6-phenylsulfanylhexa-2,4-dienenitrile has a molecular weight of 215.32 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-methyl-6-phenylsulfanylhexa-2,4-dienenitrile is sourced from PubChem (CID 15201225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).