S-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate

C12H13Br2FO3S — CID 171877001

IUPACS-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1c(Br)cc(F)cc1Br
InChIInChI=1S/C12H13Br2FO3S/c1-6(16)19-3-2-10(17)12(18)11-8(13)4-7(15)5-9(11)14/h4-5,10,12,17-18H,2-3H2,1H3
InChIKeyJSGUVRNAVMVVPA-UHFFFAOYSA-N
MW416.11 g/mol
LogP3.41
Rot. Bonds5

About S-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171877001) has the molecular formula C12H13Br2FO3S and a molecular weight of 416.11 g/mol. Its IUPAC name is S-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171877001
Molecular FormulaC12H13Br2FO3S
Molecular Weight416.11 g/mol
Exact Mass413.89
IUPAC NameS-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1c(Br)cc(F)cc1Br
InChIInChI=1S/C12H13Br2FO3S/c1-6(16)19-3-2-10(17)12(18)11-8(13)4-7(15)5-9(11)14/h4-5,10,12,17-18H,2-3H2,1H3
InChIKeyJSGUVRNAVMVVPA-UHFFFAOYSA-N
XLogP3.41
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.11
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butyl] ethanethioate
CID 171876139
S-[3,4-dihydroxy-4-(2,4,6-trimethylphenyl)butyl] ethanethioate
CID 171875724
4-bromo-1-(2,6-dibromo-4-fluorophenyl)butane-1,2-diol
CID 171893126
S-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875474
S-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875845
S-[4-(2-bromo-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876954
S-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875450
S-[4-(5-fluoro-3-methyl-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875594
S-[4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875780
ethyl 4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutanoate
CID 171898499
S-[4-(2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875420
S-[3,4-dihydroxy-4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]butyl] ethanethioate
CID 171876774

Frequently Asked Questions

What is the IUPAC name of S-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate (CID 171877001) is S-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1c(Br)cc(F)cc1Br.
What is the InChIKey of S-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is JSGUVRNAVMVVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2FO3S/c1-6(16)19-3-2-10(17)12(18)11-8(13)4-7(15)5-9(11)14/h4-5,10,12,17-18H,2-3H2,1H3.
What are the key properties of S-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 416.11 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171877001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).