3-(azetidin-3-yl)-1,4-oxathiane 4,4-dioxide

C7H13NO3S — CID 177117219

IUPAC3-(azetidin-3-yl)-1,4-oxathiane 4,4-dioxide
SMILESO=S1(=O)CCOCC1C1CNC1
InChIInChI=1S/C7H13NO3S/c9-12(10)2-1-11-5-7(12)6-3-8-4-6/h6-8H,1-5H2
InChIKeyCAROIDJZSOUZCO-UHFFFAOYSA-N
MW191.25 g/mol
LogP-0.98
Rot. Bonds1

About 3-(azetidin-3-yl)-1,4-oxathiane 4,4-dioxide

3-(azetidin-3-yl)-1,4-oxathiane 4,4-dioxide (PubChem CID 177117219) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 3-(azetidin-3-yl)-1,4-oxathiane 4,4-dioxide.

Molecular Properties

Compound Name3-(azetidin-3-yl)-1,4-oxathiane 4,4-dioxide
PubChem CID177117219
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name3-(azetidin-3-yl)-1,4-oxathiane 4,4-dioxide
SMILESO=S1(=O)CCOCC1C1CNC1
InChIInChI=1S/C7H13NO3S/c9-12(10)2-1-11-5-7(12)6-3-8-4-6/h6-8H,1-5H2
InChIKeyCAROIDJZSOUZCO-UHFFFAOYSA-N
XLogP-0.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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(2R)-2-cyclopropyl-1,4-thiazinane 1,1-dioxide
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(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-furo[3,4-c]pyrrole;ethane
CID 163257227
oxalic acid;bis(3-(oxetan-3-yl)azetidine)
CID 84819356
2-cyclopentyl-1,4-thiazinane 1,1-dioxide
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3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid
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1,2,3,3a,4,6,7,7a-octahydrothiopyrano[3,4-c]pyrrole 5,5-dioxide
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(5S,6S)-5,6-dimethyl-1,3,4,4a,5,6,7,8,9,9a-decahydropyrano[3,4-c]azepine
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(1S,5S)-3-azabicyclo[3.2.0]heptane
CID 86330104
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(6S)-6-methyl-1,4-oxazepane;hydrochloride
CID 172639102

Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-3-yl)-1,4-oxathiane 4,4-dioxide?
The IUPAC name of 3-(azetidin-3-yl)-1,4-oxathiane 4,4-dioxide (CID 177117219) is 3-(azetidin-3-yl)-1,4-oxathiane 4,4-dioxide.
What is the SMILES notation for 3-(azetidin-3-yl)-1,4-oxathiane 4,4-dioxide?
The canonical SMILES for 3-(azetidin-3-yl)-1,4-oxathiane 4,4-dioxide is O=S1(=O)CCOCC1C1CNC1.
What is the InChIKey of 3-(azetidin-3-yl)-1,4-oxathiane 4,4-dioxide?
The InChIKey is CAROIDJZSOUZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c9-12(10)2-1-11-5-7(12)6-3-8-4-6/h6-8H,1-5H2.
What are the key properties of 3-(azetidin-3-yl)-1,4-oxathiane 4,4-dioxide?
3-(azetidin-3-yl)-1,4-oxathiane 4,4-dioxide has a molecular weight of 191.25 g/mol, XLogP of -0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-3-yl)-1,4-oxathiane 4,4-dioxide is sourced from PubChem (CID 177117219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).