S-(azetidin-2-yl) (2R)-oxolane-2-carbothioate

C8H13NO2S — CID 175715531

IUPACS-(azetidin-2-yl) (2R)-oxolane-2-carbothioate
SMILESO=C(SC1CCN1)[C@H]1CCCO1
InChIInChI=1S/C8H13NO2S/c10-8(6-2-1-5-11-6)12-7-3-4-9-7/h6-7,9H,1-5H2/t6-,7?/m1/s1
InChIKeyOUKBEEQVAWUHIA-ULUSZKPHSA-N
MW187.26 g/mol
LogP0.74
Rot. Bonds2

About S-(azetidin-2-yl) (2R)-oxolane-2-carbothioate

S-(azetidin-2-yl) (2R)-oxolane-2-carbothioate (PubChem CID 175715531) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is S-(azetidin-2-yl) (2R)-oxolane-2-carbothioate.

Molecular Properties

Compound NameS-(azetidin-2-yl) (2R)-oxolane-2-carbothioate
PubChem CID175715531
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC NameS-(azetidin-2-yl) (2R)-oxolane-2-carbothioate
SMILESO=C(SC1CCN1)[C@H]1CCCO1
InChIInChI=1S/C8H13NO2S/c10-8(6-2-1-5-11-6)12-7-3-4-9-7/h6-7,9H,1-5H2/t6-,7?/m1/s1
InChIKeyOUKBEEQVAWUHIA-ULUSZKPHSA-N
XLogP0.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azanium (2R)-oxolane-2-carboxylate
CID 141340270
oxolane-2-carboxylic acid;silver
CID 160678639
hafnium;bis(oxolane-2-carboxylic acid);tetrahydrochloride
CID 173287990
cyclopropyl(oxolan-2-yl)methanone
CID 65331065
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(oxolan-2-yl)methanone
CID 102679875
2-(azepan-2-yl)-1-(oxolan-2-yl)ethanone
CID 130577628
(2R)-oxolane-2-carbonyl chloride;(2R)-oxolane-2-carboxylic acid
CID 87727117
dichlorocobalt;oxolane-2-carboxylic acid
CID 70626660
[(2S,4S)-2-methylpiperidin-4-yl]-[4-(oxolane-2-carbonyl)piperazin-1-yl]methanone
CID 120617558
(2,6-dimethylpiperazin-1-yl)-[(2R)-oxolan-2-yl]methanone
CID 104856290
3,6-diazabicyclo[3.1.1]heptan-6-yl-[(2S)-oxolan-2-yl]methanone
CID 89273584
S-[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] (2R)-oxolane-2-carbothioate
CID 141320936

Frequently Asked Questions

What is the IUPAC name of S-(azetidin-2-yl) (2R)-oxolane-2-carbothioate?
The IUPAC name of S-(azetidin-2-yl) (2R)-oxolane-2-carbothioate (CID 175715531) is S-(azetidin-2-yl) (2R)-oxolane-2-carbothioate.
What is the SMILES notation for S-(azetidin-2-yl) (2R)-oxolane-2-carbothioate?
The canonical SMILES for S-(azetidin-2-yl) (2R)-oxolane-2-carbothioate is O=C(SC1CCN1)[C@H]1CCCO1.
What is the InChIKey of S-(azetidin-2-yl) (2R)-oxolane-2-carbothioate?
The InChIKey is OUKBEEQVAWUHIA-ULUSZKPHSA-N. The full InChI is InChI=1S/C8H13NO2S/c10-8(6-2-1-5-11-6)12-7-3-4-9-7/h6-7,9H,1-5H2/t6-,7?/m1/s1.
What are the key properties of S-(azetidin-2-yl) (2R)-oxolane-2-carbothioate?
S-(azetidin-2-yl) (2R)-oxolane-2-carbothioate has a molecular weight of 187.26 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(azetidin-2-yl) (2R)-oxolane-2-carbothioate is sourced from PubChem (CID 175715531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).