(3S,5R)-2,2,5-trimethyl-1-oxo-1,4-thiazinane-3-carboxylic acid

C8H15NO3S — CID 3086165

IUPAC(3S,5R)-2,2,5-trimethyl-1-oxo-1,4-thiazinane-3-carboxylic acid
SMILESC[C@@H]1CS(=O)C(C)(C)[C@H](C(=O)O)N1
InChIInChI=1S/C8H15NO3S/c1-5-4-13(12)8(2,3)6(9-5)7(10)11/h5-6,9H,4H2,1-3H3,(H,10,11)/t5-,6+,13?/m1/s1
InChIKeyGBNFAIIPJQPAHF-OCKPMXRZSA-N
MW205.28 g/mol
LogP-0.04
Rot. Bonds1

About (3S,5R)-2,2,5-trimethyl-1-oxo-1,4-thiazinane-3-carboxylic acid

(3S,5R)-2,2,5-trimethyl-1-oxo-1,4-thiazinane-3-carboxylic acid (PubChem CID 3086165) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is (3S,5R)-2,2,5-trimethyl-1-oxo-1,4-thiazinane-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-2,2,5-trimethyl-1-oxo-1,4-thiazinane-3-carboxylic acid
PubChem CID3086165
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name(3S,5R)-2,2,5-trimethyl-1-oxo-1,4-thiazinane-3-carboxylic acid
SMILESC[C@@H]1CS(=O)C(C)(C)[C@H](C(=O)O)N1
InChIInChI=1S/C8H15NO3S/c1-5-4-13(12)8(2,3)6(9-5)7(10)11/h5-6,9H,4H2,1-3H3,(H,10,11)/t5-,6+,13?/m1/s1
InChIKeyGBNFAIIPJQPAHF-OCKPMXRZSA-N
XLogP-0.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2,2,5-trimethyl-1-oxo-1,4-thiazinane-3-carboxylic acid?
The IUPAC name of (3S,5R)-2,2,5-trimethyl-1-oxo-1,4-thiazinane-3-carboxylic acid (CID 3086165) is (3S,5R)-2,2,5-trimethyl-1-oxo-1,4-thiazinane-3-carboxylic acid.
What is the SMILES notation for (3S,5R)-2,2,5-trimethyl-1-oxo-1,4-thiazinane-3-carboxylic acid?
The canonical SMILES for (3S,5R)-2,2,5-trimethyl-1-oxo-1,4-thiazinane-3-carboxylic acid is C[C@@H]1CS(=O)C(C)(C)[C@H](C(=O)O)N1.
What is the InChIKey of (3S,5R)-2,2,5-trimethyl-1-oxo-1,4-thiazinane-3-carboxylic acid?
The InChIKey is GBNFAIIPJQPAHF-OCKPMXRZSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-5-4-13(12)8(2,3)6(9-5)7(10)11/h5-6,9H,4H2,1-3H3,(H,10,11)/t5-,6+,13?/m1/s1.
What are the key properties of (3S,5R)-2,2,5-trimethyl-1-oxo-1,4-thiazinane-3-carboxylic acid?
(3S,5R)-2,2,5-trimethyl-1-oxo-1,4-thiazinane-3-carboxylic acid has a molecular weight of 205.28 g/mol, XLogP of -0.04, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2,2,5-trimethyl-1-oxo-1,4-thiazinane-3-carboxylic acid is sourced from PubChem (CID 3086165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).