S-[2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-7-yl)propyl] ethanethioate

C13H15NO4S — CID 170822166

IUPACS-[2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-7-yl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cccc2c1NC(=O)C2
InChIInChI=1S/C13H15NO4S/c1-7(15)19-6-10(16)13(18)9-4-2-3-8-5-11(17)14-12(8)9/h2-4,10,13,16,18H,5-6H2,1H3,(H,14,17)
InChIKeyMHUBPMYLJVZAEZ-UHFFFAOYSA-N
MW281.33 g/mol
LogP0.86
Rot. Bonds4

About S-[2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-7-yl)propyl] ethanethioate

S-[2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-7-yl)propyl] ethanethioate (PubChem CID 170822166) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is S-[2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-7-yl)propyl] ethanethioate.

Molecular Properties

Compound NameS-[2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-7-yl)propyl] ethanethioate
PubChem CID170822166
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC NameS-[2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-7-yl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cccc2c1NC(=O)C2
InChIInChI=1S/C13H15NO4S/c1-7(15)19-6-10(16)13(18)9-4-2-3-8-5-11(17)14-12(8)9/h2-4,10,13,16,18H,5-6H2,1H3,(H,14,17)
InChIKeyMHUBPMYLJVZAEZ-UHFFFAOYSA-N
XLogP0.86
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-7-yl)butanoic acid
CID 171877907
S-[3-(2,3-dioxo-1H-indol-7-yl)-2,3-dihydroxypropyl] ethanethioate
CID 170822714
7-(4-amino-1,2-dihydroxybutyl)-1,3-dihydroindol-2-one
CID 171881489
S-[3-(2,3-diaminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821597
S-[3-(2-ethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821488
S-[3-(2-bromo-3-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823231
S-[3-(2-bromo-3-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823230
2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-6-aminobenzoic acid
CID 170822406
S-[3-(2-chloro-3-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823162
S-[3-(2-fluoro-3-formylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821846
3-cyclopropyl-3-(2-oxo-1,3-dihydroindol-7-yl)propanoic acid
CID 117364721
S-[3-(3-amino-2-cyanophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821914

Frequently Asked Questions

What is the IUPAC name of S-[2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-7-yl)propyl] ethanethioate?
The IUPAC name of S-[2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-7-yl)propyl] ethanethioate (CID 170822166) is S-[2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-7-yl)propyl] ethanethioate.
What is the SMILES notation for S-[2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-7-yl)propyl] ethanethioate?
The canonical SMILES for S-[2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-7-yl)propyl] ethanethioate is CC(=O)SCC(O)C(O)c1cccc2c1NC(=O)C2.
What is the InChIKey of S-[2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-7-yl)propyl] ethanethioate?
The InChIKey is MHUBPMYLJVZAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-7(15)19-6-10(16)13(18)9-4-2-3-8-5-11(17)14-12(8)9/h2-4,10,13,16,18H,5-6H2,1H3,(H,14,17).
What are the key properties of S-[2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-7-yl)propyl] ethanethioate?
S-[2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-7-yl)propyl] ethanethioate has a molecular weight of 281.33 g/mol, XLogP of 0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-7-yl)propyl] ethanethioate is sourced from PubChem (CID 170822166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).