S-[2,3-dihydroxy-3-(5-methyl-2,3-dioxo-1H-indol-4-yl)propyl] ethanethioate

C14H15NO5S — CID 170822766

IUPACS-[2,3-dihydroxy-3-(5-methyl-2,3-dioxo-1H-indol-4-yl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1c(C)ccc2c1C(=O)C(=O)N2
InChIInChI=1S/C14H15NO5S/c1-6-3-4-8-11(13(19)14(20)15-8)10(6)12(18)9(17)5-21-7(2)16/h3-4,9,12,17-18H,5H2,1-2H3,(H,15,19,20)
InChIKeyNMQHNTOPVQCFEB-UHFFFAOYSA-N
MW309.34 g/mol
LogP0.80
Rot. Bonds4

About S-[2,3-dihydroxy-3-(5-methyl-2,3-dioxo-1H-indol-4-yl)propyl] ethanethioate

S-[2,3-dihydroxy-3-(5-methyl-2,3-dioxo-1H-indol-4-yl)propyl] ethanethioate (PubChem CID 170822766) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is S-[2,3-dihydroxy-3-(5-methyl-2,3-dioxo-1H-indol-4-yl)propyl] ethanethioate.

Molecular Properties

Compound NameS-[2,3-dihydroxy-3-(5-methyl-2,3-dioxo-1H-indol-4-yl)propyl] ethanethioate
PubChem CID170822766
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC NameS-[2,3-dihydroxy-3-(5-methyl-2,3-dioxo-1H-indol-4-yl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1c(C)ccc2c1C(=O)C(=O)N2
InChIInChI=1S/C14H15NO5S/c1-6-3-4-8-11(13(19)14(20)15-8)10(6)12(18)9(17)5-21-7(2)16/h3-4,9,12,17-18H,5H2,1-2H3,(H,15,19,20)
InChIKeyNMQHNTOPVQCFEB-UHFFFAOYSA-N
XLogP0.80
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[2,3-dihydroxy-3-(2-methylnaphthalen-1-yl)propyl] ethanethioate
CID 170822663
S-[3-(4-chloro-2,6-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821765
S-[3-(2,3-dioxo-1H-indol-7-yl)-2,3-dihydroxypropyl] ethanethioate
CID 170822714
S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821482
S-[2,3-dihydroxy-3-(2,4,6-trichlorophenyl)propyl] ethanethioate
CID 170823146
4-fluoro-5-methyl-1H-indole-2,3-dione
CID 68679007
S-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821477
S-[2,3-dihydroxy-3-(4-methylnaphthalen-1-yl)propyl] ethanethioate
CID 170822662
S-[3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823001
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
S-[2,3-dihydroxy-3-(4-iodophenyl)propyl] ethanethioate
CID 170823203
S-[3-(4-amino-3-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821657

Frequently Asked Questions

What is the IUPAC name of S-[2,3-dihydroxy-3-(5-methyl-2,3-dioxo-1H-indol-4-yl)propyl] ethanethioate?
The IUPAC name of S-[2,3-dihydroxy-3-(5-methyl-2,3-dioxo-1H-indol-4-yl)propyl] ethanethioate (CID 170822766) is S-[2,3-dihydroxy-3-(5-methyl-2,3-dioxo-1H-indol-4-yl)propyl] ethanethioate.
What is the SMILES notation for S-[2,3-dihydroxy-3-(5-methyl-2,3-dioxo-1H-indol-4-yl)propyl] ethanethioate?
The canonical SMILES for S-[2,3-dihydroxy-3-(5-methyl-2,3-dioxo-1H-indol-4-yl)propyl] ethanethioate is CC(=O)SCC(O)C(O)c1c(C)ccc2c1C(=O)C(=O)N2.
What is the InChIKey of S-[2,3-dihydroxy-3-(5-methyl-2,3-dioxo-1H-indol-4-yl)propyl] ethanethioate?
The InChIKey is NMQHNTOPVQCFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c1-6-3-4-8-11(13(19)14(20)15-8)10(6)12(18)9(17)5-21-7(2)16/h3-4,9,12,17-18H,5H2,1-2H3,(H,15,19,20).
What are the key properties of S-[2,3-dihydroxy-3-(5-methyl-2,3-dioxo-1H-indol-4-yl)propyl] ethanethioate?
S-[2,3-dihydroxy-3-(5-methyl-2,3-dioxo-1H-indol-4-yl)propyl] ethanethioate has a molecular weight of 309.34 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,3-dihydroxy-3-(5-methyl-2,3-dioxo-1H-indol-4-yl)propyl] ethanethioate is sourced from PubChem (CID 170822766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).