1-ethyl-5-sulfanylidenepyrrol-2-one

C6H7NOS — CID 14956216

IUPAC1-ethyl-5-sulfanylidenepyrrol-2-one
SMILESCCN1C(=O)C=CC1=S
InChIInChI=1S/C6H7NOS/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3
InChIKeyNPEROQWOJYJJDW-UHFFFAOYSA-N
MW141.19 g/mol
LogP0.73
Rot. Bonds1

About 1-ethyl-5-sulfanylidenepyrrol-2-one

1-ethyl-5-sulfanylidenepyrrol-2-one (PubChem CID 14956216) has the molecular formula C6H7NOS and a molecular weight of 141.19 g/mol. Its IUPAC name is 1-ethyl-5-sulfanylidenepyrrol-2-one.

Molecular Properties

Compound Name1-ethyl-5-sulfanylidenepyrrol-2-one
PubChem CID14956216
Molecular FormulaC6H7NOS
Molecular Weight141.19 g/mol
Exact Mass141.02
IUPAC Name1-ethyl-5-sulfanylidenepyrrol-2-one
SMILESCCN1C(=O)C=CC1=S
InChIInChI=1S/C6H7NOS/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3
InChIKeyNPEROQWOJYJJDW-UHFFFAOYSA-N
XLogP0.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.19
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-sulfanylidenepyrrol-2-one?
The IUPAC name of 1-ethyl-5-sulfanylidenepyrrol-2-one (CID 14956216) is 1-ethyl-5-sulfanylidenepyrrol-2-one.
What is the SMILES notation for 1-ethyl-5-sulfanylidenepyrrol-2-one?
The canonical SMILES for 1-ethyl-5-sulfanylidenepyrrol-2-one is CCN1C(=O)C=CC1=S.
What is the InChIKey of 1-ethyl-5-sulfanylidenepyrrol-2-one?
The InChIKey is NPEROQWOJYJJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NOS/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3.
What are the key properties of 1-ethyl-5-sulfanylidenepyrrol-2-one?
1-ethyl-5-sulfanylidenepyrrol-2-one has a molecular weight of 141.19 g/mol, XLogP of 0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-sulfanylidenepyrrol-2-one is sourced from PubChem (CID 14956216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).