(6E)-6-[(2E)-3,4-dimethylpenta-2,4-dienylidene]-5-ethylidenethiomorpholin-3-one

C13H17NOS — CID 173481893

IUPAC(6E)-6-[(2E)-3,4-dimethylpenta-2,4-dienylidene]-5-ethylidenethiomorpholin-3-one
SMILESC=C(C)/C(C)=C/C=C1/SCC(=O)NC1=CC
InChIInChI=1S/C13H17NOS/c1-5-11-12(16-8-13(15)14-11)7-6-10(4)9(2)3/h5-7H,2,8H2,1,3-4H3,(H,14,15)/b10-6+,11-5?,12-7+
InChIKeyQZUGZAONQFUKCR-KEYXWSBFSA-N
MW235.35 g/mol
LogP3.16
Rot. Bonds2

About (6E)-6-[(2E)-3,4-dimethylpenta-2,4-dienylidene]-5-ethylidenethiomorpholin-3-one

(6E)-6-[(2E)-3,4-dimethylpenta-2,4-dienylidene]-5-ethylidenethiomorpholin-3-one (PubChem CID 173481893) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is (6E)-6-[(2E)-3,4-dimethylpenta-2,4-dienylidene]-5-ethylidenethiomorpholin-3-one.

Molecular Properties

Compound Name(6E)-6-[(2E)-3,4-dimethylpenta-2,4-dienylidene]-5-ethylidenethiomorpholin-3-one
PubChem CID173481893
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name(6E)-6-[(2E)-3,4-dimethylpenta-2,4-dienylidene]-5-ethylidenethiomorpholin-3-one
SMILESC=C(C)/C(C)=C/C=C1/SCC(=O)NC1=CC
InChIInChI=1S/C13H17NOS/c1-5-11-12(16-8-13(15)14-11)7-6-10(4)9(2)3/h5-7H,2,8H2,1,3-4H3,(H,14,15)/b10-6+,11-5?,12-7+
InChIKeyQZUGZAONQFUKCR-KEYXWSBFSA-N
XLogP3.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-[(2E)-3,4-dimethylpenta-2,4-dienylidene]-5-ethylidenethiomorpholin-3-one?
The IUPAC name of (6E)-6-[(2E)-3,4-dimethylpenta-2,4-dienylidene]-5-ethylidenethiomorpholin-3-one (CID 173481893) is (6E)-6-[(2E)-3,4-dimethylpenta-2,4-dienylidene]-5-ethylidenethiomorpholin-3-one.
What is the SMILES notation for (6E)-6-[(2E)-3,4-dimethylpenta-2,4-dienylidene]-5-ethylidenethiomorpholin-3-one?
The canonical SMILES for (6E)-6-[(2E)-3,4-dimethylpenta-2,4-dienylidene]-5-ethylidenethiomorpholin-3-one is C=C(C)/C(C)=C/C=C1/SCC(=O)NC1=CC.
What is the InChIKey of (6E)-6-[(2E)-3,4-dimethylpenta-2,4-dienylidene]-5-ethylidenethiomorpholin-3-one?
The InChIKey is QZUGZAONQFUKCR-KEYXWSBFSA-N. The full InChI is InChI=1S/C13H17NOS/c1-5-11-12(16-8-13(15)14-11)7-6-10(4)9(2)3/h5-7H,2,8H2,1,3-4H3,(H,14,15)/b10-6+,11-5?,12-7+.
What are the key properties of (6E)-6-[(2E)-3,4-dimethylpenta-2,4-dienylidene]-5-ethylidenethiomorpholin-3-one?
(6E)-6-[(2E)-3,4-dimethylpenta-2,4-dienylidene]-5-ethylidenethiomorpholin-3-one has a molecular weight of 235.35 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[(2E)-3,4-dimethylpenta-2,4-dienylidene]-5-ethylidenethiomorpholin-3-one is sourced from PubChem (CID 173481893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).