S-[3,4-dihydroxy-4-[5-hydroxy-2-(trifluoromethoxy)phenyl]butyl] ethanethioate

C13H15F3O5S — CID 171876737

IUPACS-[3,4-dihydroxy-4-[5-hydroxy-2-(trifluoromethoxy)phenyl]butyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cc(O)ccc1OC(F)(F)F
InChIInChI=1S/C13H15F3O5S/c1-7(17)22-5-4-10(19)12(20)9-6-8(18)2-3-11(9)21-13(14,15)16/h2-3,6,10,12,18-20H,4-5H2,1H3
InChIKeyHMSPMIVOFUQKJO-UHFFFAOYSA-N
MW340.32 g/mol
LogP2.35
Rot. Bonds6

About S-[3,4-dihydroxy-4-[5-hydroxy-2-(trifluoromethoxy)phenyl]butyl] ethanethioate

S-[3,4-dihydroxy-4-[5-hydroxy-2-(trifluoromethoxy)phenyl]butyl] ethanethioate (PubChem CID 171876737) has the molecular formula C13H15F3O5S and a molecular weight of 340.32 g/mol. Its IUPAC name is S-[3,4-dihydroxy-4-[5-hydroxy-2-(trifluoromethoxy)phenyl]butyl] ethanethioate.

Molecular Properties

Compound NameS-[3,4-dihydroxy-4-[5-hydroxy-2-(trifluoromethoxy)phenyl]butyl] ethanethioate
PubChem CID171876737
Molecular FormulaC13H15F3O5S
Molecular Weight340.32 g/mol
Exact Mass340.06
IUPAC NameS-[3,4-dihydroxy-4-[5-hydroxy-2-(trifluoromethoxy)phenyl]butyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cc(O)ccc1OC(F)(F)F
InChIInChI=1S/C13H15F3O5S/c1-7(17)22-5-4-10(19)12(20)9-6-8(18)2-3-11(9)21-13(14,15)16/h2-3,6,10,12,18-20H,4-5H2,1H3
InChIKeyHMSPMIVOFUQKJO-UHFFFAOYSA-N
XLogP2.35
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[2,3-dihydroxy-3-[5-hydroxy-2-(trifluoromethoxy)phenyl]propyl] ethanethioate
CID 170822787
4-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]butane-1,2-diol
CID 171892862
S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate
CID 171875507
S-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl] ethanethioate
CID 171876396
methyl 2-[2-(4-acetylsulfanyl-1,2-dihydroxybutyl)phenyl]acetate
CID 171876456
S-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875845
S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876182
S-[4-(2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875420
ethyl 4-[5-amino-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171898311
S-[4-[2-formyl-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171876750
S-[4-(3-acetyl-2-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876210
S-[3-(2,5-dihydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823224

Frequently Asked Questions

What is the IUPAC name of S-[3,4-dihydroxy-4-[5-hydroxy-2-(trifluoromethoxy)phenyl]butyl] ethanethioate?
The IUPAC name of S-[3,4-dihydroxy-4-[5-hydroxy-2-(trifluoromethoxy)phenyl]butyl] ethanethioate (CID 171876737) is S-[3,4-dihydroxy-4-[5-hydroxy-2-(trifluoromethoxy)phenyl]butyl] ethanethioate.
What is the SMILES notation for S-[3,4-dihydroxy-4-[5-hydroxy-2-(trifluoromethoxy)phenyl]butyl] ethanethioate?
The canonical SMILES for S-[3,4-dihydroxy-4-[5-hydroxy-2-(trifluoromethoxy)phenyl]butyl] ethanethioate is CC(=O)SCCC(O)C(O)c1cc(O)ccc1OC(F)(F)F.
What is the InChIKey of S-[3,4-dihydroxy-4-[5-hydroxy-2-(trifluoromethoxy)phenyl]butyl] ethanethioate?
The InChIKey is HMSPMIVOFUQKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O5S/c1-7(17)22-5-4-10(19)12(20)9-6-8(18)2-3-11(9)21-13(14,15)16/h2-3,6,10,12,18-20H,4-5H2,1H3.
What are the key properties of S-[3,4-dihydroxy-4-[5-hydroxy-2-(trifluoromethoxy)phenyl]butyl] ethanethioate?
S-[3,4-dihydroxy-4-[5-hydroxy-2-(trifluoromethoxy)phenyl]butyl] ethanethioate has a molecular weight of 340.32 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3,4-dihydroxy-4-[5-hydroxy-2-(trifluoromethoxy)phenyl]butyl] ethanethioate is sourced from PubChem (CID 171876737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).