6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1,3-dihydroindol-2-one

C11H13NO4S — CID 79670282

IUPAC6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1,3-dihydroindol-2-one
SMILESO=C1Nc2cc(SCC(O)CO)ccc2C1O
InChIInChI=1S/C11H13NO4S/c13-4-6(14)5-17-7-1-2-8-9(3-7)12-11(16)10(8)15/h1-3,6,10,13-15H,4-5H2,(H,12,16)
InChIKeyZJIPVLTZYOGPNM-UHFFFAOYSA-N
MW255.29 g/mol
LogP0.12
Rot. Bonds4

About 6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1,3-dihydroindol-2-one

6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1,3-dihydroindol-2-one (PubChem CID 79670282) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1,3-dihydroindol-2-one
PubChem CID79670282
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1,3-dihydroindol-2-one
SMILESO=C1Nc2cc(SCC(O)CO)ccc2C1O
InChIInChI=1S/C11H13NO4S/c13-4-6(14)5-17-7-1-2-8-9(3-7)12-11(16)10(8)15/h1-3,6,10,13-15H,4-5H2,(H,12,16)
InChIKeyZJIPVLTZYOGPNM-UHFFFAOYSA-N
XLogP0.12
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1,3-dihydroindol-2-one?
The IUPAC name of 6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1,3-dihydroindol-2-one (CID 79670282) is 6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1,3-dihydroindol-2-one.
What is the SMILES notation for 6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1,3-dihydroindol-2-one?
The canonical SMILES for 6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1,3-dihydroindol-2-one is O=C1Nc2cc(SCC(O)CO)ccc2C1O.
What is the InChIKey of 6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1,3-dihydroindol-2-one?
The InChIKey is ZJIPVLTZYOGPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c13-4-6(14)5-17-7-1-2-8-9(3-7)12-11(16)10(8)15/h1-3,6,10,13-15H,4-5H2,(H,12,16).
What are the key properties of 6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1,3-dihydroindol-2-one?
6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1,3-dihydroindol-2-one has a molecular weight of 255.29 g/mol, XLogP of 0.12, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1,3-dihydroindol-2-one is sourced from PubChem (CID 79670282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).