7-(hydroxymethyl)-4H-1,4-benzothiazin-3-one

C9H9NO2S — CID 90090000

IUPAC7-(hydroxymethyl)-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2cc(CO)ccc2N1
InChIInChI=1S/C9H9NO2S/c11-4-6-1-2-7-8(3-6)13-5-9(12)10-7/h1-3,11H,4-5H2,(H,10,12)
InChIKeyJCWQPDXOGKDRGC-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.22
Rot. Bonds1

About 7-(hydroxymethyl)-4H-1,4-benzothiazin-3-one

7-(hydroxymethyl)-4H-1,4-benzothiazin-3-one (PubChem CID 90090000) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 7-(hydroxymethyl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-(hydroxymethyl)-4H-1,4-benzothiazin-3-one
PubChem CID90090000
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name7-(hydroxymethyl)-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2cc(CO)ccc2N1
InChIInChI=1S/C9H9NO2S/c11-4-6-1-2-7-8(3-6)13-5-9(12)10-7/h1-3,11H,4-5H2,(H,10,12)
InChIKeyJCWQPDXOGKDRGC-UHFFFAOYSA-N
XLogP1.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 7-(hydroxymethyl)-4H-1,4-benzothiazin-3-one (CID 90090000) is 7-(hydroxymethyl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-(hydroxymethyl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 7-(hydroxymethyl)-4H-1,4-benzothiazin-3-one is O=C1CSc2cc(CO)ccc2N1.
What is the InChIKey of 7-(hydroxymethyl)-4H-1,4-benzothiazin-3-one?
The InChIKey is JCWQPDXOGKDRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c11-4-6-1-2-7-8(3-6)13-5-9(12)10-7/h1-3,11H,4-5H2,(H,10,12).
What are the key properties of 7-(hydroxymethyl)-4H-1,4-benzothiazin-3-one?
7-(hydroxymethyl)-4H-1,4-benzothiazin-3-one has a molecular weight of 195.24 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 90090000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).