S-[1-(pyridine-3-carbonyl)azetidin-3-yl] ethanethioate

C11H12N2O2S — CID 86242952

IUPACS-[1-(pyridine-3-carbonyl)azetidin-3-yl] ethanethioate
SMILESCC(=O)SC1CN(C(=O)c2cccnc2)C1
InChIInChI=1S/C11H12N2O2S/c1-8(14)16-10-6-13(7-10)11(15)9-3-2-4-12-5-9/h2-5,10H,6-7H2,1H3
InChIKeyZGHWXQMXOOTTHM-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.19
Rot. Bonds2

About S-[1-(pyridine-3-carbonyl)azetidin-3-yl] ethanethioate

S-[1-(pyridine-3-carbonyl)azetidin-3-yl] ethanethioate (PubChem CID 86242952) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is S-[1-(pyridine-3-carbonyl)azetidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(pyridine-3-carbonyl)azetidin-3-yl] ethanethioate
PubChem CID86242952
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC NameS-[1-(pyridine-3-carbonyl)azetidin-3-yl] ethanethioate
SMILESCC(=O)SC1CN(C(=O)c2cccnc2)C1
InChIInChI=1S/C11H12N2O2S/c1-8(14)16-10-6-13(7-10)11(15)9-3-2-4-12-5-9/h2-5,10H,6-7H2,1H3
InChIKeyZGHWXQMXOOTTHM-UHFFFAOYSA-N
XLogP1.19
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxyazetidin-1-yl)-pyridin-3-ylmethanone
CID 63106557
3-azabicyclo[3.1.0]hexan-3-yl(pyridin-3-yl)methanone
CID 110476999
4-methyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 55225730
[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyridin-3-ylmethanone
CID 72698066
(3-hydroxy-4,4-dimethylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 115269846
(3-methyl-4-phenylpyrrolidin-1-yl)-pyridin-3-ylmethanone
CID 110868752
(4-fluoropiperidin-1-yl)-pyridin-3-ylmethanone
CID 150696190
3-methyl-1-(pyridine-3-carbonyl)piperidin-4-one
CID 114499676
(1,1-dioxo-2-phenyl-1,4-thiazinan-4-yl)-pyridin-3-ylmethanone
CID 110711424
[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-pyridin-3-ylmethanone
CID 110290369
2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid
CID 28706038
2,2-dimethyl-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 84550110

Frequently Asked Questions

What is the IUPAC name of S-[1-(pyridine-3-carbonyl)azetidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(pyridine-3-carbonyl)azetidin-3-yl] ethanethioate (CID 86242952) is S-[1-(pyridine-3-carbonyl)azetidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(pyridine-3-carbonyl)azetidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(pyridine-3-carbonyl)azetidin-3-yl] ethanethioate is CC(=O)SC1CN(C(=O)c2cccnc2)C1.
What is the InChIKey of S-[1-(pyridine-3-carbonyl)azetidin-3-yl] ethanethioate?
The InChIKey is ZGHWXQMXOOTTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-8(14)16-10-6-13(7-10)11(15)9-3-2-4-12-5-9/h2-5,10H,6-7H2,1H3.
What are the key properties of S-[1-(pyridine-3-carbonyl)azetidin-3-yl] ethanethioate?
S-[1-(pyridine-3-carbonyl)azetidin-3-yl] ethanethioate has a molecular weight of 236.30 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(pyridine-3-carbonyl)azetidin-3-yl] ethanethioate is sourced from PubChem (CID 86242952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).