1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one

C10H11NO3S — CID 11770128

IUPAC1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
SMILESCC(C)c1cccc2c1C(=O)NS2(=O)=O
InChIInChI=1S/C10H11NO3S/c1-6(2)7-4-3-5-8-9(7)10(12)11-15(8,13)14/h3-6H,1-2H3,(H,11,12)
InChIKeyMRPAHFZTHXMLRO-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.24
Rot. Bonds1

About 1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one

1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one (PubChem CID 11770128) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
PubChem CID11770128
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
SMILESCC(C)c1cccc2c1C(=O)NS2(=O)=O
InChIInChI=1S/C10H11NO3S/c1-6(2)7-4-3-5-8-9(7)10(12)11-15(8,13)14/h3-6H,1-2H3,(H,11,12)
InChIKeyMRPAHFZTHXMLRO-UHFFFAOYSA-N
XLogP1.24
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethoxy-1,1-dioxo-1,2-benzothiazol-3-one
CID 14984045
6-ethoxy-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
CID 70033335
1,1-dioxo-4-propan-2-yl-6-pyrrolidin-1-yl-1,2-benzothiazol-3-one
CID 70046448
6-(4-chlorophenyl)sulfonyl-1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
CID 70046364
4,7-di(propan-2-yl)isoindole-1,3-dione
CID 152870572
CID 67677158
CID 67677158
1,1-dioxo-1,2-benzothiazol-3-one;hydron
CID 135264124
1,2-Benzothiazol-3(2H)-one 1,1-dioxide disodium salt
CID 69118459
copper(1+);1,1-dioxo-1,2-benzothiazol-3-one
CID 23615957
1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 66978509
(1,1,3-trioxo-1,2-benzothiazol-4-yl) 2,2,2-trifluoroacetate
CID 54372980
CID 174881995
CID 174881995

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one (CID 11770128) is 1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one is CC(C)c1cccc2c1C(=O)NS2(=O)=O.
What is the InChIKey of 1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
The InChIKey is MRPAHFZTHXMLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-6(2)7-4-3-5-8-9(7)10(12)11-15(8,13)14/h3-6H,1-2H3,(H,11,12).
What are the key properties of 1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one?
1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one has a molecular weight of 225.27 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one is sourced from PubChem (CID 11770128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).