S-[2,3-dihydroxy-3-(4-oxochromen-6-yl)propyl] ethanethioate

C14H14O5S — CID 170822664

IUPACS-[2,3-dihydroxy-3-(4-oxochromen-6-yl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc2occc(=O)c2c1
InChIInChI=1S/C14H14O5S/c1-8(15)20-7-12(17)14(18)9-2-3-13-10(6-9)11(16)4-5-19-13/h2-6,12,14,17-18H,7H2,1H3
InChIKeyGSFYSHAEYGPBBH-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.47
Rot. Bonds4

About S-[2,3-dihydroxy-3-(4-oxochromen-6-yl)propyl] ethanethioate

S-[2,3-dihydroxy-3-(4-oxochromen-6-yl)propyl] ethanethioate (PubChem CID 170822664) has the molecular formula C14H14O5S and a molecular weight of 294.33 g/mol. Its IUPAC name is S-[2,3-dihydroxy-3-(4-oxochromen-6-yl)propyl] ethanethioate.

Molecular Properties

Compound NameS-[2,3-dihydroxy-3-(4-oxochromen-6-yl)propyl] ethanethioate
PubChem CID170822664
Molecular FormulaC14H14O5S
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC NameS-[2,3-dihydroxy-3-(4-oxochromen-6-yl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc2occc(=O)c2c1
InChIInChI=1S/C14H14O5S/c1-8(15)20-7-12(17)14(18)9-2-3-13-10(6-9)11(16)4-5-19-13/h2-6,12,14,17-18H,7H2,1H3
InChIKeyGSFYSHAEYGPBBH-UHFFFAOYSA-N
XLogP1.47
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(3-amino-1,2-dihydroxypropyl)chromen-4-one
CID 170828751
S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821482
6-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-oxochromene-3-carboxylic acid
CID 170822942
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821454
S-[2,3-dihydroxy-3-(4-iodophenyl)propyl] ethanethioate
CID 170823203
S-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821477
S-[3-(4-amino-3-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821657
S-[3-(2H-benzotriazol-5-yl)-2,3-dihydroxypropyl] ethanethioate
CID 170822119
S-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822451
S-[2,3-dihydroxy-3-(3,4,5-trichlorophenyl)propyl] ethanethioate
CID 170821757
S-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170821836

Frequently Asked Questions

What is the IUPAC name of S-[2,3-dihydroxy-3-(4-oxochromen-6-yl)propyl] ethanethioate?
The IUPAC name of S-[2,3-dihydroxy-3-(4-oxochromen-6-yl)propyl] ethanethioate (CID 170822664) is S-[2,3-dihydroxy-3-(4-oxochromen-6-yl)propyl] ethanethioate.
What is the SMILES notation for S-[2,3-dihydroxy-3-(4-oxochromen-6-yl)propyl] ethanethioate?
The canonical SMILES for S-[2,3-dihydroxy-3-(4-oxochromen-6-yl)propyl] ethanethioate is CC(=O)SCC(O)C(O)c1ccc2occc(=O)c2c1.
What is the InChIKey of S-[2,3-dihydroxy-3-(4-oxochromen-6-yl)propyl] ethanethioate?
The InChIKey is GSFYSHAEYGPBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5S/c1-8(15)20-7-12(17)14(18)9-2-3-13-10(6-9)11(16)4-5-19-13/h2-6,12,14,17-18H,7H2,1H3.
What are the key properties of S-[2,3-dihydroxy-3-(4-oxochromen-6-yl)propyl] ethanethioate?
S-[2,3-dihydroxy-3-(4-oxochromen-6-yl)propyl] ethanethioate has a molecular weight of 294.33 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,3-dihydroxy-3-(4-oxochromen-6-yl)propyl] ethanethioate is sourced from PubChem (CID 170822664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).