5-(hydroxymethyl)-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one

C10H11NO2S — CID 115095787

IUPAC5-(hydroxymethyl)-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one
SMILESCC1Nc2c(CO)cccc2SC1=O
InChIInChI=1S/C10H11NO2S/c1-6-10(13)14-8-4-2-3-7(5-12)9(8)11-6/h2-4,6,11-12H,5H2,1H3
InChIKeyHJXOOGGAIOLLIE-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.61
Rot. Bonds1

About 5-(hydroxymethyl)-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one

5-(hydroxymethyl)-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one (PubChem CID 115095787) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 5-(hydroxymethyl)-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one
PubChem CID115095787
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name5-(hydroxymethyl)-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one
SMILESCC1Nc2c(CO)cccc2SC1=O
InChIInChI=1S/C10H11NO2S/c1-6-10(13)14-8-4-2-3-7(5-12)9(8)11-6/h2-4,6,11-12H,5H2,1H3
InChIKeyHJXOOGGAIOLLIE-UHFFFAOYSA-N
XLogP1.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(hydroxymethyl)-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one
CID 115096148
2-(5-ethyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)ethanol
CID 84628945
5-ethyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazine
CID 84619205
8-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one
CID 115094992
(3-methyl-3,4-dihydro-2H-1,4-benzothiazin-5-yl)methanamine
CID 115095816
[2-hydroxy-6-(hydroxymethyl)phenyl]azanium
CID 163514906
3-tert-butyl-5-ethyl-3,4-dihydro-2H-1,4-benzothiazine
CID 84628238
5-(aminomethyl)-1,3-dimethyl-3,4-dihydroquinoxalin-2-one
CID 115095793
(1-ethyl-2-methyl-3,4-dihydro-2H-quinoxalin-5-yl)methanol
CID 115096618
8-(hydroxymethyl)-1-methyl-3,4-dihydroquinoxalin-2-one
CID 115095925
acetic acid;[3-(hydroxymethyl)-2-methylphenyl]methanol
CID 71387319
[2-(hydroxymethyl)phenyl]methanol;methane
CID 143282166

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one?
The IUPAC name of 5-(hydroxymethyl)-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one (CID 115095787) is 5-(hydroxymethyl)-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one.
What is the SMILES notation for 5-(hydroxymethyl)-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one?
The canonical SMILES for 5-(hydroxymethyl)-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one is CC1Nc2c(CO)cccc2SC1=O.
What is the InChIKey of 5-(hydroxymethyl)-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one?
The InChIKey is HJXOOGGAIOLLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-6-10(13)14-8-4-2-3-7(5-12)9(8)11-6/h2-4,6,11-12H,5H2,1H3.
What are the key properties of 5-(hydroxymethyl)-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one?
5-(hydroxymethyl)-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one has a molecular weight of 209.27 g/mol, XLogP of 1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one is sourced from PubChem (CID 115095787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).