S-[3-(2,5-dihydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate

C11H14O5S — CID 170823224

IUPACS-[3-(2,5-dihydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cc(O)ccc1O
InChIInChI=1S/C11H14O5S/c1-6(12)17-5-10(15)11(16)8-4-7(13)2-3-9(8)14/h2-4,10-11,13-16H,5H2,1H3
InChIKeyYKHDJHRUDXIVLL-UHFFFAOYSA-N
MW258.29 g/mol
LogP0.77
Rot. Bonds4

About S-[3-(2,5-dihydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate

S-[3-(2,5-dihydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170823224) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is S-[3-(2,5-dihydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2,5-dihydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170823224
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC NameS-[3-(2,5-dihydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cc(O)ccc1O
InChIInChI=1S/C11H14O5S/c1-6(12)17-5-10(15)11(16)8-4-7(13)2-3-9(8)14/h2-4,10-11,13-16H,5H2,1H3
InChIKeyYKHDJHRUDXIVLL-UHFFFAOYSA-N
XLogP0.77
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[2,3-dihydroxy-3-[5-hydroxy-2-(trifluoromethoxy)phenyl]propyl] ethanethioate
CID 170822787
S-[3-(2-ethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821488
S-[3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823001
2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-5-aminobenzoic acid
CID 170822400
S-[2,3-dihydroxy-3-(4-methylnaphthalen-1-yl)propyl] ethanethioate
CID 170822662
S-(2,3-dihydroxy-3-quinolin-4-ylpropyl) ethanethioate
CID 170822161
S-[2,3-dihydroxy-3-(2,3,4-trifluorophenyl)propyl] ethanethioate
CID 170821756
S-[3-(2-amino-5-bromophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823031
S-[3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821639
S-[3-(2-bromo-5-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823012
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
S-[2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propyl] ethanethioate
CID 170821864

Frequently Asked Questions

What is the IUPAC name of S-[3-(2,5-dihydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(2,5-dihydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate (CID 170823224) is S-[3-(2,5-dihydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(2,5-dihydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(2,5-dihydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1cc(O)ccc1O.
What is the InChIKey of S-[3-(2,5-dihydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is YKHDJHRUDXIVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c1-6(12)17-5-10(15)11(16)8-4-7(13)2-3-9(8)14/h2-4,10-11,13-16H,5H2,1H3.
What are the key properties of S-[3-(2,5-dihydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(2,5-dihydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 258.29 g/mol, XLogP of 0.77, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2,5-dihydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170823224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).