5-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]-1,3-dihydroindol-2-one

C13H15NO4S — CID 64905806

IUPAC5-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(C(O)C3CCS(=O)(=O)C3)ccc2N1
InChIInChI=1S/C13H15NO4S/c15-12-6-10-5-8(1-2-11(10)14-12)13(16)9-3-4-19(17,18)7-9/h1-2,5,9,13,16H,3-4,6-7H2,(H,14,15)
InChIKeyZWOCDJRDHFJTJH-UHFFFAOYSA-N
MW281.33 g/mol
LogP0.65
Rot. Bonds2

About 5-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]-1,3-dihydroindol-2-one

5-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]-1,3-dihydroindol-2-one (PubChem CID 64905806) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 5-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]-1,3-dihydroindol-2-one
PubChem CID64905806
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name5-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(C(O)C3CCS(=O)(=O)C3)ccc2N1
InChIInChI=1S/C13H15NO4S/c15-12-6-10-5-8(1-2-11(10)14-12)13(16)9-3-4-19(17,18)7-9/h1-2,5,9,13,16H,3-4,6-7H2,(H,14,15)
InChIKeyZWOCDJRDHFJTJH-UHFFFAOYSA-N
XLogP0.65
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[bromo-(1,1-dioxothiolan-3-yl)methyl]-1,3-dihydroindol-2-one
CID 64905202
6-[cyclooctyl(hydroxy)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 65023228
4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenol
CID 115044716
8-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 104526222
methane;5-propan-2-yl-1,3-dihydroindol-2-one
CID 160830162
(3-bromo-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 105410237
(3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 83230480
(2S)-2-(2-oxo-1,3-dihydroindol-5-yl)propanoic acid
CID 95438818
(2R)-2-(2-oxo-1,3-dihydroindol-5-yl)propanoic acid
CID 95438819
(1,1-dioxothiolan-3-yl)-(1H-pyrrol-3-yl)methanol
CID 64905807
1-[4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone
CID 115050003
(4-cyclobutylphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 116505854

Frequently Asked Questions

What is the IUPAC name of 5-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]-1,3-dihydroindol-2-one (CID 64905806) is 5-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]-1,3-dihydroindol-2-one is O=C1Cc2cc(C(O)C3CCS(=O)(=O)C3)ccc2N1.
What is the InChIKey of 5-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]-1,3-dihydroindol-2-one?
The InChIKey is ZWOCDJRDHFJTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c15-12-6-10-5-8(1-2-11(10)14-12)13(16)9-3-4-19(17,18)7-9/h1-2,5,9,13,16H,3-4,6-7H2,(H,14,15).
What are the key properties of 5-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]-1,3-dihydroindol-2-one?
5-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]-1,3-dihydroindol-2-one has a molecular weight of 281.33 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 64905806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).