1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one

C10H9NO4S — CID 706033

IUPAC1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one
SMILESCC(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C10H9NO4S/c1-7(12)6-11-10(13)8-4-2-3-5-9(8)16(11,14)15/h2-5H,6H2,1H3
InChIKeyFIKYUYWVOVLHRS-UHFFFAOYSA-N
MW239.25 g/mol
LogP0.42
Rot. Bonds2

About 1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one

1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one (PubChem CID 706033) has the molecular formula C10H9NO4S and a molecular weight of 239.25 g/mol. Its IUPAC name is 1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one
PubChem CID706033
Molecular FormulaC10H9NO4S
Molecular Weight239.25 g/mol
Exact Mass239.03
IUPAC Name1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one
SMILESCC(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C10H9NO4S/c1-7(12)6-11-10(13)8-4-2-3-5-9(8)16(11,14)15/h2-5H,6H2,1H3
InChIKeyFIKYUYWVOVLHRS-UHFFFAOYSA-N
XLogP0.42
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
Saccharin N-(2-acetic acid ethyl ester)
CID 607195
N-(Hydroxyethyl)-1,2-benzisothiazolin-3-One
CID 457527
2-propyl-1,2-benzisothiazol-3(2H)-one
CID 640879

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one (CID 706033) is 1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one is CC(=O)CN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one?
The InChIKey is FIKYUYWVOVLHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4S/c1-7(12)6-11-10(13)8-4-2-3-5-9(8)16(11,14)15/h2-5H,6H2,1H3.
What are the key properties of 1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one?
1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one has a molecular weight of 239.25 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 706033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).