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

C10H11NO2S — CID 115096148

IUPAC7-(hydroxymethyl)-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one
SMILESCC1Nc2ccc(CO)cc2SC1=O
InChIInChI=1S/C10H11NO2S/c1-6-10(13)14-9-4-7(5-12)2-3-8(9)11-6/h2-4,6,11-12H,5H2,1H3
InChIKeyPFFMYJHVOFIHQD-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.61
Rot. Bonds1

About 7-(hydroxymethyl)-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one

7-(hydroxymethyl)-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one (PubChem CID 115096148) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 7-(hydroxymethyl)-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one.

Molecular Properties

Compound Name7-(hydroxymethyl)-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one
PubChem CID115096148
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name7-(hydroxymethyl)-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one
SMILESCC1Nc2ccc(CO)cc2SC1=O
InChIInChI=1S/C10H11NO2S/c1-6-10(13)14-9-4-7(5-12)2-3-8(9)11-6/h2-4,6,11-12H,5H2,1H3
InChIKeyPFFMYJHVOFIHQD-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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Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one?
The IUPAC name of 7-(hydroxymethyl)-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one (CID 115096148) is 7-(hydroxymethyl)-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one.
What is the SMILES notation for 7-(hydroxymethyl)-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one?
The canonical SMILES for 7-(hydroxymethyl)-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one is CC1Nc2ccc(CO)cc2SC1=O.
What is the InChIKey of 7-(hydroxymethyl)-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one?
The InChIKey is PFFMYJHVOFIHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-6-10(13)14-9-4-7(5-12)2-3-8(9)11-6/h2-4,6,11-12H,5H2,1H3.
What are the key properties of 7-(hydroxymethyl)-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one?
7-(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 7-(hydroxymethyl)-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one is sourced from PubChem (CID 115096148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).