3-sulfanylidenepyrrolidin-2-one

C4H5NOS — CID 18387145

IUPAC3-sulfanylidenepyrrolidin-2-one
SMILESO=C1NCCC1=S
InChIInChI=1S/C4H5NOS/c6-4-3(7)1-2-5-4/h1-2H2,(H,5,6)
InChIKeyJTKYRJALUYKELT-UHFFFAOYSA-N
MW115.16 g/mol
LogP-0.12
Rot. Bonds

About 3-sulfanylidenepyrrolidin-2-one

3-sulfanylidenepyrrolidin-2-one (PubChem CID 18387145) has the molecular formula C4H5NOS and a molecular weight of 115.16 g/mol. Its IUPAC name is 3-sulfanylidenepyrrolidin-2-one.

Molecular Properties

Compound Name3-sulfanylidenepyrrolidin-2-one
PubChem CID18387145
Molecular FormulaC4H5NOS
Molecular Weight115.16 g/mol
Exact Mass115.01
IUPAC Name3-sulfanylidenepyrrolidin-2-one
SMILESO=C1NCCC1=S
InChIInChI=1S/C4H5NOS/c6-4-3(7)1-2-5-4/h1-2H2,(H,5,6)
InChIKeyJTKYRJALUYKELT-UHFFFAOYSA-N
XLogP-0.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.16
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-sulfanylidenepyrrolidin-2-one?
The IUPAC name of 3-sulfanylidenepyrrolidin-2-one (CID 18387145) is 3-sulfanylidenepyrrolidin-2-one.
What is the SMILES notation for 3-sulfanylidenepyrrolidin-2-one?
The canonical SMILES for 3-sulfanylidenepyrrolidin-2-one is O=C1NCCC1=S.
What is the InChIKey of 3-sulfanylidenepyrrolidin-2-one?
The InChIKey is JTKYRJALUYKELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NOS/c6-4-3(7)1-2-5-4/h1-2H2,(H,5,6).
What are the key properties of 3-sulfanylidenepyrrolidin-2-one?
3-sulfanylidenepyrrolidin-2-one has a molecular weight of 115.16 g/mol, XLogP of -0.12, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylidenepyrrolidin-2-one is sourced from PubChem (CID 18387145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).