1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-ol

C8H9NO3S — CID 155349050

IUPAC1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-ol
SMILESO=S1(=O)NCCc2cc(O)ccc21
InChIInChI=1S/C8H9NO3S/c10-7-1-2-8-6(5-7)3-4-9-13(8,11)12/h1-2,5,9-10H,3-4H2
InChIKeyGSHXFPYFYBNLCX-UHFFFAOYSA-N
MW199.23 g/mol
LogP0.23
Rot. Bonds

About 1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-ol

1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-ol (PubChem CID 155349050) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is 1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-ol.

Molecular Properties

Compound Name1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-ol
PubChem CID155349050
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Name1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-ol
SMILESO=S1(=O)NCCc2cc(O)ccc21
InChIInChI=1S/C8H9NO3S/c10-7-1-2-8-6(5-7)3-4-9-13(8,11)12/h1-2,5,9-10H,3-4H2
InChIKeyGSHXFPYFYBNLCX-UHFFFAOYSA-N
XLogP0.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-ol?
The IUPAC name of 1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-ol (CID 155349050) is 1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-ol.
What is the SMILES notation for 1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-ol?
The canonical SMILES for 1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-ol is O=S1(=O)NCCc2cc(O)ccc21.
What is the InChIKey of 1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-ol?
The InChIKey is GSHXFPYFYBNLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S/c10-7-1-2-8-6(5-7)3-4-9-13(8,11)12/h1-2,5,9-10H,3-4H2.
What are the key properties of 1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-ol?
1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-ol has a molecular weight of 199.23 g/mol, XLogP of 0.23, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-6-ol is sourced from PubChem (CID 155349050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).