2-hydroxy-2,5-dimethyl-3H-1,4-thiazine-4-carbaldehyde

C7H11NO2S — CID 131842849

IUPAC2-hydroxy-2,5-dimethyl-3H-1,4-thiazine-4-carbaldehyde
SMILESCC1=CSC(C)(O)CN1C=O
InChIInChI=1S/C7H11NO2S/c1-6-3-11-7(2,10)4-8(6)5-9/h3,5,10H,4H2,1-2H3
InChIKeyAOFAUEVBDOEHBS-UHFFFAOYSA-N
MW173.24 g/mol
LogP0.76
Rot. Bonds1

About 2-hydroxy-2,5-dimethyl-3H-1,4-thiazine-4-carbaldehyde

2-hydroxy-2,5-dimethyl-3H-1,4-thiazine-4-carbaldehyde (PubChem CID 131842849) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is 2-hydroxy-2,5-dimethyl-3H-1,4-thiazine-4-carbaldehyde.

Molecular Properties

Compound Name2-hydroxy-2,5-dimethyl-3H-1,4-thiazine-4-carbaldehyde
PubChem CID131842849
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name2-hydroxy-2,5-dimethyl-3H-1,4-thiazine-4-carbaldehyde
SMILESCC1=CSC(C)(O)CN1C=O
InChIInChI=1S/C7H11NO2S/c1-6-3-11-7(2,10)4-8(6)5-9/h3,5,10H,4H2,1-2H3
InChIKeyAOFAUEVBDOEHBS-UHFFFAOYSA-N
XLogP0.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Hydroxypropyl)-4-methyl-1,3-thiazol-2-one
CID 60884269
N-(2-Hydroxyethyl)-N-[1-(methylsulfanyl)prop-1-en-2-yl]formamide
CID 71320511
N-(2-hydroxyethyl)-N-[(E)-1-methylsulfanylprop-1-en-2-yl]formamide
CID 171377814

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2,5-dimethyl-3H-1,4-thiazine-4-carbaldehyde?
The IUPAC name of 2-hydroxy-2,5-dimethyl-3H-1,4-thiazine-4-carbaldehyde (CID 131842849) is 2-hydroxy-2,5-dimethyl-3H-1,4-thiazine-4-carbaldehyde.
What is the SMILES notation for 2-hydroxy-2,5-dimethyl-3H-1,4-thiazine-4-carbaldehyde?
The canonical SMILES for 2-hydroxy-2,5-dimethyl-3H-1,4-thiazine-4-carbaldehyde is CC1=CSC(C)(O)CN1C=O.
What is the InChIKey of 2-hydroxy-2,5-dimethyl-3H-1,4-thiazine-4-carbaldehyde?
The InChIKey is AOFAUEVBDOEHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-6-3-11-7(2,10)4-8(6)5-9/h3,5,10H,4H2,1-2H3.
What are the key properties of 2-hydroxy-2,5-dimethyl-3H-1,4-thiazine-4-carbaldehyde?
2-hydroxy-2,5-dimethyl-3H-1,4-thiazine-4-carbaldehyde has a molecular weight of 173.24 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2,5-dimethyl-3H-1,4-thiazine-4-carbaldehyde is sourced from PubChem (CID 131842849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).