5,7-dimethyl-1,1-dioxo-1,2-benzothiazol-3-one

C9H9NO3S — CID 70633008

IUPAC5,7-dimethyl-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1cc(C)c2c(c1)C(=O)NS2(=O)=O
InChIInChI=1S/C9H9NO3S/c1-5-3-6(2)8-7(4-5)9(11)10-14(8,12)13/h3-4H,1-2H3,(H,10,11)
InChIKeyRGITZPOHTQFQFH-UHFFFAOYSA-N
MW211.24 g/mol
LogP0.74
Rot. Bonds

About 5,7-dimethyl-1,1-dioxo-1,2-benzothiazol-3-one

5,7-dimethyl-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 70633008) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is 5,7-dimethyl-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5,7-dimethyl-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID70633008
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name5,7-dimethyl-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1cc(C)c2c(c1)C(=O)NS2(=O)=O
InChIInChI=1S/C9H9NO3S/c1-5-3-6(2)8-7(4-5)9(11)10-14(8,12)13/h3-4H,1-2H3,(H,10,11)
InChIKeyRGITZPOHTQFQFH-UHFFFAOYSA-N
XLogP0.74
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 5,7-dimethyl-1,1-dioxo-1,2-benzothiazol-3-one (CID 70633008) is 5,7-dimethyl-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 5,7-dimethyl-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 5,7-dimethyl-1,1-dioxo-1,2-benzothiazol-3-one is Cc1cc(C)c2c(c1)C(=O)NS2(=O)=O.
What is the InChIKey of 5,7-dimethyl-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is RGITZPOHTQFQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c1-5-3-6(2)8-7(4-5)9(11)10-14(8,12)13/h3-4H,1-2H3,(H,10,11).
What are the key properties of 5,7-dimethyl-1,1-dioxo-1,2-benzothiazol-3-one?
5,7-dimethyl-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 211.24 g/mol, XLogP of 0.74, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 70633008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).