(2,2-dioxooxathiazepan-5-yl) acetate

C6H11NO5S — CID 122214691

IUPAC(2,2-dioxooxathiazepan-5-yl) acetate
SMILESCC(=O)OC1CCOS(=O)(=O)NC1
InChIInChI=1S/C6H11NO5S/c1-5(8)12-6-2-3-11-13(9,10)7-4-6/h6-7H,2-4H2,1H3
InChIKeyMSLSAKPVRPCBHM-UHFFFAOYSA-N
MW209.22 g/mol
LogP-0.83
Rot. Bonds1

About (2,2-dioxooxathiazepan-5-yl) acetate

(2,2-dioxooxathiazepan-5-yl) acetate (PubChem CID 122214691) has the molecular formula C6H11NO5S and a molecular weight of 209.22 g/mol. Its IUPAC name is (2,2-dioxooxathiazepan-5-yl) acetate.

Molecular Properties

Compound Name(2,2-dioxooxathiazepan-5-yl) acetate
PubChem CID122214691
Molecular FormulaC6H11NO5S
Molecular Weight209.22 g/mol
Exact Mass209.04
IUPAC Name(2,2-dioxooxathiazepan-5-yl) acetate
SMILESCC(=O)OC1CCOS(=O)(=O)NC1
InChIInChI=1S/C6H11NO5S/c1-5(8)12-6-2-3-11-13(9,10)7-4-6/h6-7H,2-4H2,1H3
InChIKeyMSLSAKPVRPCBHM-UHFFFAOYSA-N
XLogP-0.83
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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[(2R,4S)-2-methoxyoxan-4-yl] acetate
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cycloheptadecyl acetate
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1,4-dioxaspiro[4.5]decan-8-yl acetate
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ethane;piperidin-4-yl acetate
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cyclohexyl acetate;dihydrochloride
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[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] acetate
CID 70197099
(2,6-dimethyl-1,2,6-oxadisilinan-4-yl) acetate
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(2,2-dioxooxathian-4-yl) 2-diethoxyphosphorylacetate
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Frequently Asked Questions

What is the IUPAC name of (2,2-dioxooxathiazepan-5-yl) acetate?
The IUPAC name of (2,2-dioxooxathiazepan-5-yl) acetate (CID 122214691) is (2,2-dioxooxathiazepan-5-yl) acetate.
What is the SMILES notation for (2,2-dioxooxathiazepan-5-yl) acetate?
The canonical SMILES for (2,2-dioxooxathiazepan-5-yl) acetate is CC(=O)OC1CCOS(=O)(=O)NC1.
What is the InChIKey of (2,2-dioxooxathiazepan-5-yl) acetate?
The InChIKey is MSLSAKPVRPCBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO5S/c1-5(8)12-6-2-3-11-13(9,10)7-4-6/h6-7H,2-4H2,1H3.
What are the key properties of (2,2-dioxooxathiazepan-5-yl) acetate?
(2,2-dioxooxathiazepan-5-yl) acetate has a molecular weight of 209.22 g/mol, XLogP of -0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dioxooxathiazepan-5-yl) acetate is sourced from PubChem (CID 122214691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).