1-ethanethioylpyrrolidin-2-one

C6H9NOS — CID 14361399

IUPAC1-ethanethioylpyrrolidin-2-one
SMILESCC(=S)N1CCCC1=O
InChIInChI=1S/C6H9NOS/c1-5(9)7-4-2-3-6(7)8/h2-4H2,1H3
InChIKeyNFUCOQPJFIOALF-UHFFFAOYSA-N
MW143.21 g/mol
LogP0.96
Rot. Bonds

About 1-ethanethioylpyrrolidin-2-one

1-ethanethioylpyrrolidin-2-one (PubChem CID 14361399) has the molecular formula C6H9NOS and a molecular weight of 143.21 g/mol. Its IUPAC name is 1-ethanethioylpyrrolidin-2-one.

Molecular Properties

Compound Name1-ethanethioylpyrrolidin-2-one
PubChem CID14361399
Molecular FormulaC6H9NOS
Molecular Weight143.21 g/mol
Exact Mass143.04
IUPAC Name1-ethanethioylpyrrolidin-2-one
SMILESCC(=S)N1CCCC1=O
InChIInChI=1S/C6H9NOS/c1-5(9)7-4-2-3-6(7)8/h2-4H2,1H3
InChIKeyNFUCOQPJFIOALF-UHFFFAOYSA-N
XLogP0.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.21
LogP ≤ 50.96
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-ethanethioylpyrrolidin-2-one?
The IUPAC name of 1-ethanethioylpyrrolidin-2-one (CID 14361399) is 1-ethanethioylpyrrolidin-2-one.
What is the SMILES notation for 1-ethanethioylpyrrolidin-2-one?
The canonical SMILES for 1-ethanethioylpyrrolidin-2-one is CC(=S)N1CCCC1=O.
What is the InChIKey of 1-ethanethioylpyrrolidin-2-one?
The InChIKey is NFUCOQPJFIOALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NOS/c1-5(9)7-4-2-3-6(7)8/h2-4H2,1H3.
What are the key properties of 1-ethanethioylpyrrolidin-2-one?
1-ethanethioylpyrrolidin-2-one has a molecular weight of 143.21 g/mol, XLogP of 0.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethanethioylpyrrolidin-2-one is sourced from PubChem (CID 14361399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).