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

C11H13FO4S — CID 170821532

IUPACS-[3-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cc(O)cc(F)c1
InChIInChI=1S/C11H13FO4S/c1-6(13)17-5-10(15)11(16)7-2-8(12)4-9(14)3-7/h2-4,10-11,14-16H,5H2,1H3
InChIKeyNGROYHXFZLITHP-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.21
Rot. Bonds4

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

S-[3-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170821532) has the molecular formula C11H13FO4S and a molecular weight of 260.29 g/mol. Its IUPAC name is S-[3-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170821532
Molecular FormulaC11H13FO4S
Molecular Weight260.29 g/mol
Exact Mass260.05
IUPAC NameS-[3-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cc(O)cc(F)c1
InChIInChI=1S/C11H13FO4S/c1-6(13)17-5-10(15)11(16)7-2-8(12)4-9(14)3-7/h2-4,10-11,14-16H,5H2,1H3
InChIKeyNGROYHXFZLITHP-UHFFFAOYSA-N
XLogP1.21
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.21
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

N-[3-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170829656
S-[2,3-dihydroxy-3-(3,4,5-trichlorophenyl)propyl] ethanethioate
CID 170821757
S-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821477
S-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822281
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170822207
S-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170821836
5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170822194
S-[2,3-dihydroxy-3-(4-iodophenyl)propyl] ethanethioate
CID 170823203
S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821482
S-[2,3-dihydroxy-3-(3-methylsulfanylphenyl)propyl] ethanethioate
CID 170821473
S-[3,4-dihydroxy-4-(3-hydroxy-5-methylphenyl)butyl] ethanethioate
CID 171875512

Frequently Asked Questions

What is the IUPAC name of S-[3-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate (CID 170821532) is S-[3-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1cc(O)cc(F)c1.
What is the InChIKey of S-[3-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is NGROYHXFZLITHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO4S/c1-6(13)17-5-10(15)11(16)7-2-8(12)4-9(14)3-7/h2-4,10-11,14-16H,5H2,1H3.
What are the key properties of S-[3-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 260.29 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170821532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).