S-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate

C12H14F2O4S — CID 170822281

IUPACS-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCOc1cc(C(O)C(O)CSC(C)=O)cc(F)c1F
InChIInChI=1S/C12H14F2O4S/c1-6(15)19-5-9(16)12(17)7-3-8(13)11(14)10(4-7)18-2/h3-4,9,12,16-17H,5H2,1-2H3
InChIKeyOTYJYOOSNJFJFT-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.65
Rot. Bonds5

About S-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate

S-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170822281) has the molecular formula C12H14F2O4S and a molecular weight of 292.30 g/mol. Its IUPAC name is S-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170822281
Molecular FormulaC12H14F2O4S
Molecular Weight292.30 g/mol
Exact Mass292.06
IUPAC NameS-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCOc1cc(C(O)C(O)CSC(C)=O)cc(F)c1F
InChIInChI=1S/C12H14F2O4S/c1-6(15)19-5-9(16)12(17)7-3-8(13)11(14)10(4-7)18-2/h3-4,9,12,16-17H,5H2,1-2H3
InChIKeyOTYJYOOSNJFJFT-UHFFFAOYSA-N
XLogP1.65
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-difluoro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid
CID 171878022
S-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821477
3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropanamide
CID 171868510
(1S)-1-(3,4-difluoro-5-methoxyphenyl)ethanol
CID 97293354
S-[3-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821532
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170822207
S-[3-(3-formyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822217
tert-butyl N-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832462
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
S-[3-(2-chloro-6-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823155
5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170822194

Frequently Asked Questions

What is the IUPAC name of S-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate (CID 170822281) is S-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate is COc1cc(C(O)C(O)CSC(C)=O)cc(F)c1F.
What is the InChIKey of S-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is OTYJYOOSNJFJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O4S/c1-6(15)19-5-9(16)12(17)7-3-8(13)11(14)10(4-7)18-2/h3-4,9,12,16-17H,5H2,1-2H3.
What are the key properties of S-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 292.30 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170822281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).