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

C12H13F3O5S — CID 170822787

IUPACS-[2,3-dihydroxy-3-[5-hydroxy-2-(trifluoromethoxy)phenyl]propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cc(O)ccc1OC(F)(F)F
InChIInChI=1S/C12H13F3O5S/c1-6(16)21-5-9(18)11(19)8-4-7(17)2-3-10(8)20-12(13,14)15/h2-4,9,11,17-19H,5H2,1H3
InChIKeyGUTCGWQFQMHUJL-UHFFFAOYSA-N
MW326.29 g/mol
LogP1.96
Rot. Bonds5

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

S-[2,3-dihydroxy-3-[5-hydroxy-2-(trifluoromethoxy)phenyl]propyl] ethanethioate (PubChem CID 170822787) has the molecular formula C12H13F3O5S and a molecular weight of 326.29 g/mol. Its IUPAC name is S-[2,3-dihydroxy-3-[5-hydroxy-2-(trifluoromethoxy)phenyl]propyl] ethanethioate.

Molecular Properties

Compound NameS-[2,3-dihydroxy-3-[5-hydroxy-2-(trifluoromethoxy)phenyl]propyl] ethanethioate
PubChem CID170822787
Molecular FormulaC12H13F3O5S
Molecular Weight326.29 g/mol
Exact Mass326.04
IUPAC NameS-[2,3-dihydroxy-3-[5-hydroxy-2-(trifluoromethoxy)phenyl]propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cc(O)ccc1OC(F)(F)F
InChIInChI=1S/C12H13F3O5S/c1-6(16)21-5-9(18)11(19)8-4-7(17)2-3-10(8)20-12(13,14)15/h2-4,9,11,17-19H,5H2,1H3
InChIKeyGUTCGWQFQMHUJL-UHFFFAOYSA-N
XLogP1.96
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 51.96
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-[3,4-dihydroxy-4-[5-hydroxy-2-(trifluoromethoxy)phenyl]butyl] ethanethioate
CID 171876737
S-[3-(2,5-dihydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823224
4-bromo-1-[5-hydroxy-2-(trifluoromethoxy)phenyl]butane-1,2-diol
CID 171892862
S-[2,3-dihydroxy-3-[3-(trifluoromethoxy)phenyl]propyl] ethanethioate
CID 170822522
ethyl 4-[5-amino-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171898311
S-[3-[2-chloro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170823080
S-[3-[3-amino-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822587
S-[3-[2-bromo-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170823081
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-3-methoxybenzoic acid
CID 170822538
S-[3-[2-(cyclopropylmethoxy)-5-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822741
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[5-hydroxy-2-(trifluoromethoxy)phenyl]propyl]carbamate
CID 170835026
S-[3-(2-ethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821488

Frequently Asked Questions

What is the IUPAC name of S-[2,3-dihydroxy-3-[5-hydroxy-2-(trifluoromethoxy)phenyl]propyl] ethanethioate?
The IUPAC name of S-[2,3-dihydroxy-3-[5-hydroxy-2-(trifluoromethoxy)phenyl]propyl] ethanethioate (CID 170822787) is S-[2,3-dihydroxy-3-[5-hydroxy-2-(trifluoromethoxy)phenyl]propyl] ethanethioate.
What is the SMILES notation for S-[2,3-dihydroxy-3-[5-hydroxy-2-(trifluoromethoxy)phenyl]propyl] ethanethioate?
The canonical SMILES for S-[2,3-dihydroxy-3-[5-hydroxy-2-(trifluoromethoxy)phenyl]propyl] ethanethioate is CC(=O)SCC(O)C(O)c1cc(O)ccc1OC(F)(F)F.
What is the InChIKey of S-[2,3-dihydroxy-3-[5-hydroxy-2-(trifluoromethoxy)phenyl]propyl] ethanethioate?
The InChIKey is GUTCGWQFQMHUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O5S/c1-6(16)21-5-9(18)11(19)8-4-7(17)2-3-10(8)20-12(13,14)15/h2-4,9,11,17-19H,5H2,1H3.
What are the key properties of S-[2,3-dihydroxy-3-[5-hydroxy-2-(trifluoromethoxy)phenyl]propyl] ethanethioate?
S-[2,3-dihydroxy-3-[5-hydroxy-2-(trifluoromethoxy)phenyl]propyl] ethanethioate has a molecular weight of 326.29 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,3-dihydroxy-3-[5-hydroxy-2-(trifluoromethoxy)phenyl]propyl] ethanethioate is sourced from PubChem (CID 170822787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).