2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-ol

C8H9NO3S — CID 70657333

IUPAC2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-ol
SMILESCN1Cc2cc(O)ccc2S1(=O)=O
InChIInChI=1S/C8H9NO3S/c1-9-5-6-4-7(10)2-3-8(6)13(9,11)12/h2-4,10H,5H2,1H3
InChIKeyMPCARIGIKVLITL-UHFFFAOYSA-N
MW199.23 g/mol
LogP0.53
Rot. Bonds

About 2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-ol

2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-ol (PubChem CID 70657333) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is 2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-ol.

Molecular Properties

Compound Name2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-ol
PubChem CID70657333
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Name2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-ol
SMILESCN1Cc2cc(O)ccc2S1(=O)=O
InChIInChI=1S/C8H9NO3S/c1-9-5-6-4-7(10)2-3-8(6)13(9,11)12/h2-4,10H,5H2,1H3
InChIKeyMPCARIGIKVLITL-UHFFFAOYSA-N
XLogP0.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-ol?
The IUPAC name of 2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-ol (CID 70657333) is 2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-ol.
What is the SMILES notation for 2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-ol?
The canonical SMILES for 2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-ol is CN1Cc2cc(O)ccc2S1(=O)=O.
What is the InChIKey of 2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-ol?
The InChIKey is MPCARIGIKVLITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S/c1-9-5-6-4-7(10)2-3-8(6)13(9,11)12/h2-4,10H,5H2,1H3.
What are the key properties of 2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-ol?
2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-ol has a molecular weight of 199.23 g/mol, XLogP of 0.53, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-ol is sourced from PubChem (CID 70657333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).