S-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate

C12H14F2O4S — CID 171875845

IUPACS-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cc(F)c(O)c(F)c1
InChIInChI=1S/C12H14F2O4S/c1-6(15)19-3-2-10(16)11(17)7-4-8(13)12(18)9(14)5-7/h4-5,10-11,16-18H,2-3H2,1H3
InChIKeyRMRCIWKXHINOND-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.73
Rot. Bonds5

About S-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171875845) has the molecular formula C12H14F2O4S and a molecular weight of 292.30 g/mol. Its IUPAC name is S-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171875845
Molecular FormulaC12H14F2O4S
Molecular Weight292.30 g/mol
Exact Mass292.06
IUPAC NameS-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cc(F)c(O)c(F)c1
InChIInChI=1S/C12H14F2O4S/c1-6(15)19-3-2-10(16)11(17)7-4-8(13)12(18)9(14)5-7/h4-5,10-11,16-18H,2-3H2,1H3
InChIKeyRMRCIWKXHINOND-UHFFFAOYSA-N
XLogP1.73
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.73
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

S-[3,4-dihydroxy-4-(3-hydroxy-5-methylphenyl)butyl] ethanethioate
CID 171875512
S-[4-(3-fluoro-4-hydrazinylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875848
S-[3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butyl] ethanethioate
CID 171876139
S-[4-(3-fluoro-4-nitrophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876324
S-[4-(3-amino-5-chlorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875579
1-(3,5-difluoro-4-hydroxyphenyl)butane-1,2,4-triol
CID 171872261
S-[4-(2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875420
S-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate
CID 171875723
S-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171877001
(E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-fluorophenyl]prop-2-enoic acid
CID 171876740
S-[4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875400
S-[4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875732

Frequently Asked Questions

What is the IUPAC name of S-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate (CID 171875845) is S-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1cc(F)c(O)c(F)c1.
What is the InChIKey of S-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is RMRCIWKXHINOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O4S/c1-6(15)19-3-2-10(16)11(17)7-4-8(13)12(18)9(14)5-7/h4-5,10-11,16-18H,2-3H2,1H3.
What are the key properties of S-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 292.30 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171875845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).