S-[3-(2,3-diaminophenyl)-2,3-dihydroxypropyl] ethanethioate

C11H16N2O3S — CID 170821597

IUPACS-[3-(2,3-diaminophenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cccc(N)c1N
InChIInChI=1S/C11H16N2O3S/c1-6(14)17-5-9(15)11(16)7-3-2-4-8(12)10(7)13/h2-4,9,11,15-16H,5,12-13H2,1H3
InChIKeyXBFFSLFZACXAGC-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.52
Rot. Bonds4

About S-[3-(2,3-diaminophenyl)-2,3-dihydroxypropyl] ethanethioate

S-[3-(2,3-diaminophenyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170821597) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is S-[3-(2,3-diaminophenyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2,3-diaminophenyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170821597
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC NameS-[3-(2,3-diaminophenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cccc(N)c1N
InChIInChI=1S/C11H16N2O3S/c1-6(14)17-5-9(15)11(16)7-3-2-4-8(12)10(7)13/h2-4,9,11,15-16H,5,12-13H2,1H3
InChIKeyXBFFSLFZACXAGC-UHFFFAOYSA-N
XLogP0.52
TPSA109.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-6-aminobenzoic acid
CID 170822406
S-[3-(3-amino-2-cyanophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821914
S-[3-(2-amino-6-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821651
S-[3-(2-ethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821488
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
S-[3-(2-bromo-3-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823231
S-[3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821639
S-[3-(2-amino-5-bromophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823031
S-[3-(2-bromo-3-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823230
S-[2,3-dihydroxy-3-(2-oxo-1,3-dihydroindol-7-yl)propyl] ethanethioate
CID 170822166
S-[3-(2,3-dioxo-1H-indol-7-yl)-2,3-dihydroxypropyl] ethanethioate
CID 170822714
2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-5-aminobenzoic acid
CID 170822400

Frequently Asked Questions

What is the IUPAC name of S-[3-(2,3-diaminophenyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(2,3-diaminophenyl)-2,3-dihydroxypropyl] ethanethioate (CID 170821597) is S-[3-(2,3-diaminophenyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(2,3-diaminophenyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(2,3-diaminophenyl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1cccc(N)c1N.
What is the InChIKey of S-[3-(2,3-diaminophenyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is XBFFSLFZACXAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-6(14)17-5-9(15)11(16)7-3-2-4-8(12)10(7)13/h2-4,9,11,15-16H,5,12-13H2,1H3.
What are the key properties of S-[3-(2,3-diaminophenyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(2,3-diaminophenyl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 256.33 g/mol, XLogP of 0.52, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2,3-diaminophenyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170821597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).