methyl N-(2-hepta-2,4,6-triynoxyethynyl)ethanimidothioate

C12H9NOS — CID 20662058

IUPACmethyl N-(2-hepta-2,4,6-triynoxyethynyl)ethanimidothioate
SMILESC#CC#CC#CCOC#C/N=C(\C)SC
InChIInChI=1S/C12H9NOS/c1-4-5-6-7-8-10-14-11-9-13-12(2)15-3/h1H,10H2,2-3H3/b13-12+
InChIKeyLYRYEFGBHNWPFS-OUKQBFOZSA-N
MW215.28 g/mol
LogP1.34
Rot. Bonds1

About methyl N-(2-hepta-2,4,6-triynoxyethynyl)ethanimidothioate

methyl N-(2-hepta-2,4,6-triynoxyethynyl)ethanimidothioate (PubChem CID 20662058) has the molecular formula C12H9NOS and a molecular weight of 215.28 g/mol. Its IUPAC name is methyl N-(2-hepta-2,4,6-triynoxyethynyl)ethanimidothioate.

Molecular Properties

Compound Namemethyl N-(2-hepta-2,4,6-triynoxyethynyl)ethanimidothioate
PubChem CID20662058
Molecular FormulaC12H9NOS
Molecular Weight215.28 g/mol
Exact Mass215.04
IUPAC Namemethyl N-(2-hepta-2,4,6-triynoxyethynyl)ethanimidothioate
SMILESC#CC#CC#CCOC#C/N=C(\C)SC
InChIInChI=1S/C12H9NOS/c1-4-5-6-7-8-10-14-11-9-13-12(2)15-3/h1H,10H2,2-3H3/b13-12+
InChIKeyLYRYEFGBHNWPFS-OUKQBFOZSA-N
XLogP1.34
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-(2-hepta-2,4,6-triynoxyethynyl)ethanimidothioate?
The IUPAC name of methyl N-(2-hepta-2,4,6-triynoxyethynyl)ethanimidothioate (CID 20662058) is methyl N-(2-hepta-2,4,6-triynoxyethynyl)ethanimidothioate.
What is the SMILES notation for methyl N-(2-hepta-2,4,6-triynoxyethynyl)ethanimidothioate?
The canonical SMILES for methyl N-(2-hepta-2,4,6-triynoxyethynyl)ethanimidothioate is C#CC#CC#CCOC#C/N=C(\C)SC.
What is the InChIKey of methyl N-(2-hepta-2,4,6-triynoxyethynyl)ethanimidothioate?
The InChIKey is LYRYEFGBHNWPFS-OUKQBFOZSA-N. The full InChI is InChI=1S/C12H9NOS/c1-4-5-6-7-8-10-14-11-9-13-12(2)15-3/h1H,10H2,2-3H3/b13-12+.
What are the key properties of methyl N-(2-hepta-2,4,6-triynoxyethynyl)ethanimidothioate?
methyl N-(2-hepta-2,4,6-triynoxyethynyl)ethanimidothioate has a molecular weight of 215.28 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-hepta-2,4,6-triynoxyethynyl)ethanimidothioate is sourced from PubChem (CID 20662058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).