1,1-dioxo-2-propyl-1,2-benzothiazol-3-one

C10H11NO3S — CID 607305

IUPAC1,1-dioxo-2-propyl-1,2-benzothiazol-3-one
SMILESCCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C10H11NO3S/c1-2-7-11-10(12)8-5-3-4-6-9(8)15(11,13)14/h3-6H,2,7H2,1H3
InChIKeyZQAJMKNVQVOICB-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.24
Rot. Bonds2

About 1,1-dioxo-2-propyl-1,2-benzothiazol-3-one

1,1-dioxo-2-propyl-1,2-benzothiazol-3-one (PubChem CID 607305) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 1,1-dioxo-2-propyl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-propyl-1,2-benzothiazol-3-one
PubChem CID607305
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name1,1-dioxo-2-propyl-1,2-benzothiazol-3-one
SMILESCCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C10H11NO3S/c1-2-7-11-10(12)8-5-3-4-6-9(8)15(11,13)14/h3-6H,2,7H2,1H3
InChIKeyZQAJMKNVQVOICB-UHFFFAOYSA-N
XLogP1.24
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Saccharin
CID 5143
Sodium saccharin
CID 656582
2-Methyl-1,2-benzisothiazolin-3-one
CID 351236
2-methyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
CID 27290
2-Butyl-2,3-dihydrobenzisothiazol-3-one
CID 9837171
7-Methylsaccharin
CID 19011298
Sodium saccharin dihydrate
CID 517320
N-Benzylsaccharin
CID 95841
2-(1,1-dioxido-3-oxobenzo(d)isothiazol-2(3H)-yl)acetic acid
CID 818753
2-(Chloromethyl)-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 2302435
Saccharin N-(2-acetic acid methyl ester)
CID 81142
(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile
CID 239728

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-propyl-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-2-propyl-1,2-benzothiazol-3-one (CID 607305) is 1,1-dioxo-2-propyl-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-propyl-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-propyl-1,2-benzothiazol-3-one is CCCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 1,1-dioxo-2-propyl-1,2-benzothiazol-3-one?
The InChIKey is ZQAJMKNVQVOICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-2-7-11-10(12)8-5-3-4-6-9(8)15(11,13)14/h3-6H,2,7H2,1H3.
What are the key properties of 1,1-dioxo-2-propyl-1,2-benzothiazol-3-one?
1,1-dioxo-2-propyl-1,2-benzothiazol-3-one has a molecular weight of 225.27 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-propyl-1,2-benzothiazol-3-one is sourced from PubChem (CID 607305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).