(2E,4E)-2-ethyl-4-sulfanylhepta-2,4-dienenitrile

C9H13NS — CID 155323428

IUPAC(2E,4E)-2-ethyl-4-sulfanylhepta-2,4-dienenitrile
SMILESCC/C=C(S)\C=C(\C#N)CC
InChIInChI=1S/C9H13NS/c1-3-5-9(11)6-8(4-2)7-10/h5-6,11H,3-4H2,1-2H3/b8-6+,9-5+
InChIKeyUWKPYRBFNQNMBG-RFSWUZDDSA-N
MW167.28 g/mol
LogP3.07
Rot. Bonds3

About (2E,4E)-2-ethyl-4-sulfanylhepta-2,4-dienenitrile

(2E,4E)-2-ethyl-4-sulfanylhepta-2,4-dienenitrile (PubChem CID 155323428) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is (2E,4E)-2-ethyl-4-sulfanylhepta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-2-ethyl-4-sulfanylhepta-2,4-dienenitrile
PubChem CID155323428
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name(2E,4E)-2-ethyl-4-sulfanylhepta-2,4-dienenitrile
SMILESCC/C=C(S)\C=C(\C#N)CC
InChIInChI=1S/C9H13NS/c1-3-5-9(11)6-8(4-2)7-10/h5-6,11H,3-4H2,1-2H3/b8-6+,9-5+
InChIKeyUWKPYRBFNQNMBG-RFSWUZDDSA-N
XLogP3.07
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 53.07
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

(E)-2-ethylpent-2-enenitrile
CID 5358335
(2E,4Z)-4-sulfanyl-2-thiophen-2-ylhepta-2,4-dienenitrile
CID 163678098
(Z)-2-hydroxypent-2-enenitrile
CID 19939991
(Z)-2-methylpent-2-enenitrile
CID 5352199
but-1-ene-1,1-dithiol
CID 87922875
2-(ethoxymethylidene)butanenitrile
CID 54138132
(Z)-2-aminopent-2-enenitrile
CID 21160287
ethene;2-methylidenebutanenitrile
CID 139503600
(E)-2-(benzenesulfonylmethyl)pent-2-enenitrile
CID 91998685
(Z)-2-formylpent-2-enenitrile
CID 166820774
(E)-3-ethylhex-3-enenitrile
CID 59873720
(Z)-2-(sulfanylmethyl)but-2-enenitrile
CID 126728180

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-ethyl-4-sulfanylhepta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-2-ethyl-4-sulfanylhepta-2,4-dienenitrile (CID 155323428) is (2E,4E)-2-ethyl-4-sulfanylhepta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-2-ethyl-4-sulfanylhepta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-2-ethyl-4-sulfanylhepta-2,4-dienenitrile is CC/C=C(S)\C=C(\C#N)CC.
What is the InChIKey of (2E,4E)-2-ethyl-4-sulfanylhepta-2,4-dienenitrile?
The InChIKey is UWKPYRBFNQNMBG-RFSWUZDDSA-N. The full InChI is InChI=1S/C9H13NS/c1-3-5-9(11)6-8(4-2)7-10/h5-6,11H,3-4H2,1-2H3/b8-6+,9-5+.
What are the key properties of (2E,4E)-2-ethyl-4-sulfanylhepta-2,4-dienenitrile?
(2E,4E)-2-ethyl-4-sulfanylhepta-2,4-dienenitrile has a molecular weight of 167.28 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-ethyl-4-sulfanylhepta-2,4-dienenitrile is sourced from PubChem (CID 155323428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).