(6S)-4-tert-butyl-6-methyl-2-oxooxathiazinane-3-carboxylic acid

C9H17NO4S — CID 67235132

IUPAC(6S)-4-tert-butyl-6-methyl-2-oxooxathiazinane-3-carboxylic acid
SMILESC[C@H]1CC(C(C)(C)C)N(C(=O)O)S(=O)O1
InChIInChI=1S/C9H17NO4S/c1-6-5-7(9(2,3)4)10(8(11)12)15(13)14-6/h6-7H,5H2,1-4H3,(H,11,12)/t6-,7?,15?/m0/s1
InChIKeyYFDFZDDHNFOJNW-LGRZHHSZSA-N
MW235.30 g/mol
LogP1.77
Rot. Bonds

About (6S)-4-tert-butyl-6-methyl-2-oxooxathiazinane-3-carboxylic acid

(6S)-4-tert-butyl-6-methyl-2-oxooxathiazinane-3-carboxylic acid (PubChem CID 67235132) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is (6S)-4-tert-butyl-6-methyl-2-oxooxathiazinane-3-carboxylic acid.

Molecular Properties

Compound Name(6S)-4-tert-butyl-6-methyl-2-oxooxathiazinane-3-carboxylic acid
PubChem CID67235132
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name(6S)-4-tert-butyl-6-methyl-2-oxooxathiazinane-3-carboxylic acid
SMILESC[C@H]1CC(C(C)(C)C)N(C(=O)O)S(=O)O1
InChIInChI=1S/C9H17NO4S/c1-6-5-7(9(2,3)4)10(8(11)12)15(13)14-6/h6-7H,5H2,1-4H3,(H,11,12)/t6-,7?,15?/m0/s1
InChIKeyYFDFZDDHNFOJNW-LGRZHHSZSA-N
XLogP1.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-tert-butyl-6-methyl-2-oxooxathiazinane-3-carboxylic acid?
The IUPAC name of (6S)-4-tert-butyl-6-methyl-2-oxooxathiazinane-3-carboxylic acid (CID 67235132) is (6S)-4-tert-butyl-6-methyl-2-oxooxathiazinane-3-carboxylic acid.
What is the SMILES notation for (6S)-4-tert-butyl-6-methyl-2-oxooxathiazinane-3-carboxylic acid?
The canonical SMILES for (6S)-4-tert-butyl-6-methyl-2-oxooxathiazinane-3-carboxylic acid is C[C@H]1CC(C(C)(C)C)N(C(=O)O)S(=O)O1.
What is the InChIKey of (6S)-4-tert-butyl-6-methyl-2-oxooxathiazinane-3-carboxylic acid?
The InChIKey is YFDFZDDHNFOJNW-LGRZHHSZSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-6-5-7(9(2,3)4)10(8(11)12)15(13)14-6/h6-7H,5H2,1-4H3,(H,11,12)/t6-,7?,15?/m0/s1.
What are the key properties of (6S)-4-tert-butyl-6-methyl-2-oxooxathiazinane-3-carboxylic acid?
(6S)-4-tert-butyl-6-methyl-2-oxooxathiazinane-3-carboxylic acid has a molecular weight of 235.30 g/mol, XLogP of 1.77, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-tert-butyl-6-methyl-2-oxooxathiazinane-3-carboxylic acid is sourced from PubChem (CID 67235132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).