(2E,4Z)-4-sulfanyl-2-thiophen-2-ylhepta-2,4-dienenitrile

C11H11NS2 — CID 163678098

IUPAC(2E,4Z)-4-sulfanyl-2-thiophen-2-ylhepta-2,4-dienenitrile
SMILESCC/C=C(S)/C=C(\C#N)c1cccs1
InChIInChI=1S/C11H11NS2/c1-2-4-10(13)7-9(8-12)11-5-3-6-14-11/h3-7,13H,2H2,1H3/b9-7+,10-4-
InChIKeyJILGYZCYSCMZIV-SGUNORKASA-N
MW221.35 g/mol
LogP3.88
Rot. Bonds3

About (2E,4Z)-4-sulfanyl-2-thiophen-2-ylhepta-2,4-dienenitrile

(2E,4Z)-4-sulfanyl-2-thiophen-2-ylhepta-2,4-dienenitrile (PubChem CID 163678098) has the molecular formula C11H11NS2 and a molecular weight of 221.35 g/mol. Its IUPAC name is (2E,4Z)-4-sulfanyl-2-thiophen-2-ylhepta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4Z)-4-sulfanyl-2-thiophen-2-ylhepta-2,4-dienenitrile
PubChem CID163678098
Molecular FormulaC11H11NS2
Molecular Weight221.35 g/mol
Exact Mass221.03
IUPAC Name(2E,4Z)-4-sulfanyl-2-thiophen-2-ylhepta-2,4-dienenitrile
SMILESCC/C=C(S)/C=C(\C#N)c1cccs1
InChIInChI=1S/C11H11NS2/c1-2-4-10(13)7-9(8-12)11-5-3-6-14-11/h3-7,13H,2H2,1H3/b9-7+,10-4-
InChIKeyJILGYZCYSCMZIV-SGUNORKASA-N
XLogP3.88
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-thiophen-2-ylpent-2-enenitrile
CID 82074726
(Z)-3-hydroxy-2-thiophen-2-ylprop-2-enenitrile
CID 98114034
2-[(Z)-1-chlorobut-1-enyl]thiophene
CID 102087090
3-methyl-2-thiophen-2-ylbut-2-enenitrile
CID 82074725
2-[(E)-1-bromopent-2-en-2-yl]thiophene
CID 126676876
3-thiophen-2-ylpent-2-enenitrile
CID 76913769
3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 90809747
3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enenitrile
CID 2781085
(E)-2-(5-bromothiophen-2-yl)pent-2-enenitrile
CID 82084837
(E)-3-(3,4-dichlorophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 5378071
(Z)-2-methylidene-3-phenylhex-3-enenitrile
CID 167310558
(E)-3-(1,2-dihydroacenaphthylen-5-yl)-2-thiophen-2-ylprop-2-enenitrile
CID 102248529

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-4-sulfanyl-2-thiophen-2-ylhepta-2,4-dienenitrile?
The IUPAC name of (2E,4Z)-4-sulfanyl-2-thiophen-2-ylhepta-2,4-dienenitrile (CID 163678098) is (2E,4Z)-4-sulfanyl-2-thiophen-2-ylhepta-2,4-dienenitrile.
What is the SMILES notation for (2E,4Z)-4-sulfanyl-2-thiophen-2-ylhepta-2,4-dienenitrile?
The canonical SMILES for (2E,4Z)-4-sulfanyl-2-thiophen-2-ylhepta-2,4-dienenitrile is CC/C=C(S)/C=C(\C#N)c1cccs1.
What is the InChIKey of (2E,4Z)-4-sulfanyl-2-thiophen-2-ylhepta-2,4-dienenitrile?
The InChIKey is JILGYZCYSCMZIV-SGUNORKASA-N. The full InChI is InChI=1S/C11H11NS2/c1-2-4-10(13)7-9(8-12)11-5-3-6-14-11/h3-7,13H,2H2,1H3/b9-7+,10-4-.
What are the key properties of (2E,4Z)-4-sulfanyl-2-thiophen-2-ylhepta-2,4-dienenitrile?
(2E,4Z)-4-sulfanyl-2-thiophen-2-ylhepta-2,4-dienenitrile has a molecular weight of 221.35 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-4-sulfanyl-2-thiophen-2-ylhepta-2,4-dienenitrile is sourced from PubChem (CID 163678098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).