(3S)-2-methyl-3-propan-2-yl-1,4,2-oxathiazinan-6-one

C7H13NO2S — CID 125490481

IUPAC(3S)-2-methyl-3-propan-2-yl-1,4,2-oxathiazinan-6-one
SMILESCC(C)[C@@H]1SCC(=O)ON1C
InChIInChI=1S/C7H13NO2S/c1-5(2)7-8(3)10-6(9)4-11-7/h5,7H,4H2,1-3H3/t7-/m0/s1
InChIKeyORNQHUNAFURHAR-ZETCQYMHSA-N
MW175.25 g/mol
LogP1.11
Rot. Bonds1

About (3S)-2-methyl-3-propan-2-yl-1,4,2-oxathiazinan-6-one

(3S)-2-methyl-3-propan-2-yl-1,4,2-oxathiazinan-6-one (PubChem CID 125490481) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is (3S)-2-methyl-3-propan-2-yl-1,4,2-oxathiazinan-6-one.

Molecular Properties

Compound Name(3S)-2-methyl-3-propan-2-yl-1,4,2-oxathiazinan-6-one
PubChem CID125490481
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name(3S)-2-methyl-3-propan-2-yl-1,4,2-oxathiazinan-6-one
SMILESCC(C)[C@@H]1SCC(=O)ON1C
InChIInChI=1S/C7H13NO2S/c1-5(2)7-8(3)10-6(9)4-11-7/h5,7H,4H2,1-3H3/t7-/m0/s1
InChIKeyORNQHUNAFURHAR-ZETCQYMHSA-N
XLogP1.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-Sulfanylidene-1,3-thiazinan-3-yl) acetate
CID 122591661
(2-Oxo-1,3-thiazinan-3-yl) acetate
CID 122591663
Thiomorpholin-4-yl 2-methylpropanoate
CID 174585059
(3R)-2-methyl-3-propan-2-yl-1,4,2-oxathiazinan-6-one
CID 125490477

Frequently Asked Questions

What is the IUPAC name of (3S)-2-methyl-3-propan-2-yl-1,4,2-oxathiazinan-6-one?
The IUPAC name of (3S)-2-methyl-3-propan-2-yl-1,4,2-oxathiazinan-6-one (CID 125490481) is (3S)-2-methyl-3-propan-2-yl-1,4,2-oxathiazinan-6-one.
What is the SMILES notation for (3S)-2-methyl-3-propan-2-yl-1,4,2-oxathiazinan-6-one?
The canonical SMILES for (3S)-2-methyl-3-propan-2-yl-1,4,2-oxathiazinan-6-one is CC(C)[C@@H]1SCC(=O)ON1C.
What is the InChIKey of (3S)-2-methyl-3-propan-2-yl-1,4,2-oxathiazinan-6-one?
The InChIKey is ORNQHUNAFURHAR-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-5(2)7-8(3)10-6(9)4-11-7/h5,7H,4H2,1-3H3/t7-/m0/s1.
What are the key properties of (3S)-2-methyl-3-propan-2-yl-1,4,2-oxathiazinan-6-one?
(3S)-2-methyl-3-propan-2-yl-1,4,2-oxathiazinan-6-one has a molecular weight of 175.25 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-methyl-3-propan-2-yl-1,4,2-oxathiazinan-6-one is sourced from PubChem (CID 125490481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).