(3R,5R)-4-methanidyl-3,5-di(propan-2-yl)-1,4-thiazinan-4-ium 1,1-dioxide

C11H23NO2S — CID 59616707

IUPAC(3R,5R)-4-methanidyl-3,5-di(propan-2-yl)-1,4-thiazinan-4-ium 1,1-dioxide
SMILES[CH2-][NH+]1[C@H](C(C)C)CS(=O)(=O)C[C@H]1C(C)C
InChIInChI=1S/C11H23NO2S/c1-8(2)10-6-15(13,14)7-11(9(3)4)12(10)5/h8-12H,5-7H2,1-4H3/t10-,11-/m0/s1
InChIKeyTYXLDZFAVTXWGN-QWRGUYRKSA-N
MW233.38 g/mol
LogP0.14
Rot. Bonds2

About (3R,5R)-4-methanidyl-3,5-di(propan-2-yl)-1,4-thiazinan-4-ium 1,1-dioxide

(3R,5R)-4-methanidyl-3,5-di(propan-2-yl)-1,4-thiazinan-4-ium 1,1-dioxide (PubChem CID 59616707) has the molecular formula C11H23NO2S and a molecular weight of 233.38 g/mol. Its IUPAC name is (3R,5R)-4-methanidyl-3,5-di(propan-2-yl)-1,4-thiazinan-4-ium 1,1-dioxide.

Molecular Properties

Compound Name(3R,5R)-4-methanidyl-3,5-di(propan-2-yl)-1,4-thiazinan-4-ium 1,1-dioxide
PubChem CID59616707
Molecular FormulaC11H23NO2S
Molecular Weight233.38 g/mol
Exact Mass233.14
IUPAC Name(3R,5R)-4-methanidyl-3,5-di(propan-2-yl)-1,4-thiazinan-4-ium 1,1-dioxide
SMILES[CH2-][NH+]1[C@H](C(C)C)CS(=O)(=O)C[C@H]1C(C)C
InChIInChI=1S/C11H23NO2S/c1-8(2)10-6-15(13,14)7-11(9(3)4)12(10)5/h8-12H,5-7H2,1-4H3/t10-,11-/m0/s1
InChIKeyTYXLDZFAVTXWGN-QWRGUYRKSA-N
XLogP0.14
TPSA38.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-4-methanidyl-3,5-di(propan-2-yl)-1,4-thiazinan-4-ium 1,1-dioxide?
The IUPAC name of (3R,5R)-4-methanidyl-3,5-di(propan-2-yl)-1,4-thiazinan-4-ium 1,1-dioxide (CID 59616707) is (3R,5R)-4-methanidyl-3,5-di(propan-2-yl)-1,4-thiazinan-4-ium 1,1-dioxide.
What is the SMILES notation for (3R,5R)-4-methanidyl-3,5-di(propan-2-yl)-1,4-thiazinan-4-ium 1,1-dioxide?
The canonical SMILES for (3R,5R)-4-methanidyl-3,5-di(propan-2-yl)-1,4-thiazinan-4-ium 1,1-dioxide is [CH2-][NH+]1[C@H](C(C)C)CS(=O)(=O)C[C@H]1C(C)C.
What is the InChIKey of (3R,5R)-4-methanidyl-3,5-di(propan-2-yl)-1,4-thiazinan-4-ium 1,1-dioxide?
The InChIKey is TYXLDZFAVTXWGN-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H23NO2S/c1-8(2)10-6-15(13,14)7-11(9(3)4)12(10)5/h8-12H,5-7H2,1-4H3/t10-,11-/m0/s1.
What are the key properties of (3R,5R)-4-methanidyl-3,5-di(propan-2-yl)-1,4-thiazinan-4-ium 1,1-dioxide?
(3R,5R)-4-methanidyl-3,5-di(propan-2-yl)-1,4-thiazinan-4-ium 1,1-dioxide has a molecular weight of 233.38 g/mol, XLogP of 0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-4-methanidyl-3,5-di(propan-2-yl)-1,4-thiazinan-4-ium 1,1-dioxide is sourced from PubChem (CID 59616707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).