S-[3,4-dihydroxy-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butyl] ethanethioate

C13H16F3NO4S — CID 171876811

IUPACS-[3,4-dihydroxy-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C13H16F3NO4S/c1-8(18)22-5-4-10(19)12(20)9-2-3-11(17-6-9)21-7-13(14,15)16/h2-3,6,10,12,19-20H,4-5,7H2,1H3
InChIKeyWCUQOCAFDCCDBE-UHFFFAOYSA-N
MW339.34 g/mol
LogP2.09
Rot. Bonds7

About S-[3,4-dihydroxy-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butyl] ethanethioate

S-[3,4-dihydroxy-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butyl] ethanethioate (PubChem CID 171876811) has the molecular formula C13H16F3NO4S and a molecular weight of 339.34 g/mol. Its IUPAC name is S-[3,4-dihydroxy-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butyl] ethanethioate.

Molecular Properties

Compound NameS-[3,4-dihydroxy-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butyl] ethanethioate
PubChem CID171876811
Molecular FormulaC13H16F3NO4S
Molecular Weight339.34 g/mol
Exact Mass339.08
IUPAC NameS-[3,4-dihydroxy-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C13H16F3NO4S/c1-8(18)22-5-4-10(19)12(20)9-2-3-11(17-6-9)21-7-13(14,15)16/h2-3,6,10,12,19-20H,4-5,7H2,1H3
InChIKeyWCUQOCAFDCCDBE-UHFFFAOYSA-N
XLogP2.09
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butane-1,2-diol
CID 171894727
3-bromo-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propane-1,2-diol
CID 171860909
S-[3,4-dihydroxy-4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]butyl] ethanethioate
CID 171876810
S-[4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875400
1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethanamine
CID 58629100
S-[4-(2-cyanopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875690
S-(3,4-dihydroxy-4-pyridin-3-ylbutyl) ethanethioate
CID 171875294
S-[3,4-dihydroxy-4-[4-(methoxymethyl)phenyl]butyl] ethanethioate
CID 171875809
[3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propyl] methanesulfonate
CID 123916869
S-[3,4-dihydroxy-4-(1H-pyrazolo[4,5-b]pyridin-6-yl)butyl] ethanethioate
CID 171876062
S-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171875609
S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876182

Frequently Asked Questions

What is the IUPAC name of S-[3,4-dihydroxy-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butyl] ethanethioate?
The IUPAC name of S-[3,4-dihydroxy-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butyl] ethanethioate (CID 171876811) is S-[3,4-dihydroxy-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butyl] ethanethioate.
What is the SMILES notation for S-[3,4-dihydroxy-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butyl] ethanethioate?
The canonical SMILES for S-[3,4-dihydroxy-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butyl] ethanethioate is CC(=O)SCCC(O)C(O)c1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of S-[3,4-dihydroxy-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butyl] ethanethioate?
The InChIKey is WCUQOCAFDCCDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO4S/c1-8(18)22-5-4-10(19)12(20)9-2-3-11(17-6-9)21-7-13(14,15)16/h2-3,6,10,12,19-20H,4-5,7H2,1H3.
What are the key properties of S-[3,4-dihydroxy-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butyl] ethanethioate?
S-[3,4-dihydroxy-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butyl] ethanethioate has a molecular weight of 339.34 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3,4-dihydroxy-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butyl] ethanethioate is sourced from PubChem (CID 171876811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).