S-[4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutyl] ethanethioate

C13H17FO4S — CID 171875780

IUPACS-[4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCOc1cccc(F)c1C(O)C(O)CCSC(C)=O
InChIInChI=1S/C13H17FO4S/c1-8(15)19-7-6-10(16)13(17)12-9(14)4-3-5-11(12)18-2/h3-5,10,13,16-17H,6-7H2,1-2H3
InChIKeyDIZTWINKHZEHFX-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.90
Rot. Bonds6

About S-[4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171875780) has the molecular formula C13H17FO4S and a molecular weight of 288.34 g/mol. Its IUPAC name is S-[4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171875780
Molecular FormulaC13H17FO4S
Molecular Weight288.34 g/mol
Exact Mass288.08
IUPAC NameS-[4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCOc1cccc(F)c1C(O)C(O)CCSC(C)=O
InChIInChI=1S/C13H17FO4S/c1-8(15)19-7-6-10(16)13(17)12-9(14)4-3-5-11(12)18-2/h3-5,10,13,16-17H,6-7H2,1-2H3
InChIKeyDIZTWINKHZEHFX-UHFFFAOYSA-N
XLogP1.90
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.90
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

S-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875450
S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate
CID 171875507
S-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875474
methyl 4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895486
S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876182
S-[3,4-dihydroxy-4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]butyl] ethanethioate
CID 171876774
2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-6-fluorobenzoic acid
CID 171876160
benzyl N-[4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888321
S-[3-(2-chloro-6-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823155
S-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171877001
S-[4-(3-acetyl-2-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876210
3-amino-1-(2-fluoro-6-methoxyphenyl)-2-methylpropan-1-ol
CID 65434086

Frequently Asked Questions

What is the IUPAC name of S-[4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutyl] ethanethioate (CID 171875780) is S-[4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutyl] ethanethioate is COc1cccc(F)c1C(O)C(O)CCSC(C)=O.
What is the InChIKey of S-[4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is DIZTWINKHZEHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO4S/c1-8(15)19-7-6-10(16)13(17)12-9(14)4-3-5-11(12)18-2/h3-5,10,13,16-17H,6-7H2,1-2H3.
What are the key properties of S-[4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 288.34 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171875780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).