3-sulfanylideneazetidin-2-one

C3H3NOS — CID 18795137

IUPAC3-sulfanylideneazetidin-2-one
SMILESO=C1NCC1=S
InChIInChI=1S/C3H3NOS/c5-3-2(6)1-4-3/h1H2,(H,4,5)
InChIKeyWXCUFUJYWQDJED-UHFFFAOYSA-N
MW101.13 g/mol
LogP-0.51
Rot. Bonds

About 3-sulfanylideneazetidin-2-one

3-sulfanylideneazetidin-2-one (PubChem CID 18795137) has the molecular formula C3H3NOS and a molecular weight of 101.13 g/mol. Its IUPAC name is 3-sulfanylideneazetidin-2-one.

Molecular Properties

Compound Name3-sulfanylideneazetidin-2-one
PubChem CID18795137
Molecular FormulaC3H3NOS
Molecular Weight101.13 g/mol
Exact Mass100.99
IUPAC Name3-sulfanylideneazetidin-2-one
SMILESO=C1NCC1=S
InChIInChI=1S/C3H3NOS/c5-3-2(6)1-4-3/h1H2,(H,4,5)
InChIKeyWXCUFUJYWQDJED-UHFFFAOYSA-N
XLogP-0.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.13
LogP ≤ 5-0.51
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-sulfanylideneazetidin-2-one?
The IUPAC name of 3-sulfanylideneazetidin-2-one (CID 18795137) is 3-sulfanylideneazetidin-2-one.
What is the SMILES notation for 3-sulfanylideneazetidin-2-one?
The canonical SMILES for 3-sulfanylideneazetidin-2-one is O=C1NCC1=S.
What is the InChIKey of 3-sulfanylideneazetidin-2-one?
The InChIKey is WXCUFUJYWQDJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3NOS/c5-3-2(6)1-4-3/h1H2,(H,4,5).
What are the key properties of 3-sulfanylideneazetidin-2-one?
3-sulfanylideneazetidin-2-one has a molecular weight of 101.13 g/mol, XLogP of -0.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylideneazetidin-2-one is sourced from PubChem (CID 18795137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).