2-(1-ethoxyethenylsulfanyl)-3,4-dihydropyridine

C9H13NOS — CID 90737378

IUPAC2-(1-ethoxyethenylsulfanyl)-3,4-dihydropyridine
SMILESC=C(OCC)SC1=NC=CCC1
InChIInChI=1S/C9H13NOS/c1-3-11-8(2)12-9-6-4-5-7-10-9/h5,7H,2-4,6H2,1H3
InChIKeyLIWKTDGGJIQJJF-UHFFFAOYSA-N
MW183.28 g/mol
LogP2.93
Rot. Bonds3

About 2-(1-ethoxyethenylsulfanyl)-3,4-dihydropyridine

2-(1-ethoxyethenylsulfanyl)-3,4-dihydropyridine (PubChem CID 90737378) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is 2-(1-ethoxyethenylsulfanyl)-3,4-dihydropyridine.

Molecular Properties

Compound Name2-(1-ethoxyethenylsulfanyl)-3,4-dihydropyridine
PubChem CID90737378
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC Name2-(1-ethoxyethenylsulfanyl)-3,4-dihydropyridine
SMILESC=C(OCC)SC1=NC=CCC1
InChIInChI=1S/C9H13NOS/c1-3-11-8(2)12-9-6-4-5-7-10-9/h5,7H,2-4,6H2,1H3
InChIKeyLIWKTDGGJIQJJF-UHFFFAOYSA-N
XLogP2.93
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxyethenylsulfanyl)-3,4-dihydropyridine?
The IUPAC name of 2-(1-ethoxyethenylsulfanyl)-3,4-dihydropyridine (CID 90737378) is 2-(1-ethoxyethenylsulfanyl)-3,4-dihydropyridine.
What is the SMILES notation for 2-(1-ethoxyethenylsulfanyl)-3,4-dihydropyridine?
The canonical SMILES for 2-(1-ethoxyethenylsulfanyl)-3,4-dihydropyridine is C=C(OCC)SC1=NC=CCC1.
What is the InChIKey of 2-(1-ethoxyethenylsulfanyl)-3,4-dihydropyridine?
The InChIKey is LIWKTDGGJIQJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS/c1-3-11-8(2)12-9-6-4-5-7-10-9/h5,7H,2-4,6H2,1H3.
What are the key properties of 2-(1-ethoxyethenylsulfanyl)-3,4-dihydropyridine?
2-(1-ethoxyethenylsulfanyl)-3,4-dihydropyridine has a molecular weight of 183.28 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxyethenylsulfanyl)-3,4-dihydropyridine is sourced from PubChem (CID 90737378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).