S-(2-oxoazetidin-1-yl) pyridine-3-carbothioate

C9H8N2O2S — CID 158660231

IUPACS-(2-oxoazetidin-1-yl) pyridine-3-carbothioate
SMILESO=C(SN1CCC1=O)c1cccnc1
InChIInChI=1S/C9H8N2O2S/c12-8-3-5-11(8)14-9(13)7-2-1-4-10-6-7/h1-2,4,6H,3,5H2
InChIKeyICQVTWUSCNJVGS-UHFFFAOYSA-N
MW208.24 g/mol
LogP1.10
Rot. Bonds2

About S-(2-oxoazetidin-1-yl) pyridine-3-carbothioate

S-(2-oxoazetidin-1-yl) pyridine-3-carbothioate (PubChem CID 158660231) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is S-(2-oxoazetidin-1-yl) pyridine-3-carbothioate.

Molecular Properties

Compound NameS-(2-oxoazetidin-1-yl) pyridine-3-carbothioate
PubChem CID158660231
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC NameS-(2-oxoazetidin-1-yl) pyridine-3-carbothioate
SMILESO=C(SN1CCC1=O)c1cccnc1
InChIInChI=1S/C9H8N2O2S/c12-8-3-5-11(8)14-9(13)7-2-1-4-10-6-7/h1-2,4,6H,3,5H2
InChIKeyICQVTWUSCNJVGS-UHFFFAOYSA-N
XLogP1.10
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(pyridine-3-carbonyl)piperidin-2-one
CID 18935202
(2,5-dioxopyrrolidin-1-yl) (2,3,4,5,6-13C5)pyridine-3-carboxylate
CID 71308877
1-(pyridine-3-carbonyl)imidazolidin-2-one
CID 57266793
CID 157283677
CID 157283677
nickel;pyridine-3-carboxylic acid
CID 174049937
calcium;hydride;pyridine-3-carboxylic acid
CID 173013176
[4-(hydroxymethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 71063622
1-phenyl-2-pyridin-3-ylethane-1,2-dione
CID 10987556
CID 131854915
CID 131854915
1-(2-pyridin-3-ylprop-2-enyl)pyrrolidin-2-one
CID 22733091
2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid
CID 28706038
3-methyl-1-(pyridine-3-carbonyl)piperidin-4-one
CID 114499676

Frequently Asked Questions

What is the IUPAC name of S-(2-oxoazetidin-1-yl) pyridine-3-carbothioate?
The IUPAC name of S-(2-oxoazetidin-1-yl) pyridine-3-carbothioate (CID 158660231) is S-(2-oxoazetidin-1-yl) pyridine-3-carbothioate.
What is the SMILES notation for S-(2-oxoazetidin-1-yl) pyridine-3-carbothioate?
The canonical SMILES for S-(2-oxoazetidin-1-yl) pyridine-3-carbothioate is O=C(SN1CCC1=O)c1cccnc1.
What is the InChIKey of S-(2-oxoazetidin-1-yl) pyridine-3-carbothioate?
The InChIKey is ICQVTWUSCNJVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c12-8-3-5-11(8)14-9(13)7-2-1-4-10-6-7/h1-2,4,6H,3,5H2.
What are the key properties of S-(2-oxoazetidin-1-yl) pyridine-3-carbothioate?
S-(2-oxoazetidin-1-yl) pyridine-3-carbothioate has a molecular weight of 208.24 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-oxoazetidin-1-yl) pyridine-3-carbothioate is sourced from PubChem (CID 158660231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).