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

C12H13F3O4S — CID 170822522

IUPACS-[2,3-dihydroxy-3-[3-(trifluoromethoxy)phenyl]propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H13F3O4S/c1-7(16)20-6-10(17)11(18)8-3-2-4-9(5-8)19-12(13,14)15/h2-5,10-11,17-18H,6H2,1H3
InChIKeyZKWOTKXMNCRFJH-UHFFFAOYSA-N
MW310.29 g/mol
LogP2.26
Rot. Bonds5

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

S-[2,3-dihydroxy-3-[3-(trifluoromethoxy)phenyl]propyl] ethanethioate (PubChem CID 170822522) has the molecular formula C12H13F3O4S and a molecular weight of 310.29 g/mol. Its IUPAC name is S-[2,3-dihydroxy-3-[3-(trifluoromethoxy)phenyl]propyl] ethanethioate.

Molecular Properties

Compound NameS-[2,3-dihydroxy-3-[3-(trifluoromethoxy)phenyl]propyl] ethanethioate
PubChem CID170822522
Molecular FormulaC12H13F3O4S
Molecular Weight310.29 g/mol
Exact Mass310.05
IUPAC NameS-[2,3-dihydroxy-3-[3-(trifluoromethoxy)phenyl]propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H13F3O4S/c1-7(16)20-6-10(17)11(18)8-3-2-4-9(5-8)19-12(13,14)15/h2-5,10-11,17-18H,6H2,1H3
InChIKeyZKWOTKXMNCRFJH-UHFFFAOYSA-N
XLogP2.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 52.26
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

3,4-dihydroxy-4-[3-(trifluoromethoxy)phenyl]butanoic acid
CID 171878263
S-[3-(3-ethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821493
3-chloro-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 171862621
3-(methylamino)-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 171858529
4-chloro-1-[3-(trifluoromethoxy)phenyl]butane-1,2-diol
CID 171894388
S-[2,3-dihydroxy-3-(3-methylsulfanylphenyl)propyl] ethanethioate
CID 170821473
S-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822451
2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]pentanoic acid
CID 107105212
ethyl 2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 107104801
1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 138110122
2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 107104802
S-[3-[4-(difluoromethoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822292

Frequently Asked Questions

What is the IUPAC name of S-[2,3-dihydroxy-3-[3-(trifluoromethoxy)phenyl]propyl] ethanethioate?
The IUPAC name of S-[2,3-dihydroxy-3-[3-(trifluoromethoxy)phenyl]propyl] ethanethioate (CID 170822522) is S-[2,3-dihydroxy-3-[3-(trifluoromethoxy)phenyl]propyl] ethanethioate.
What is the SMILES notation for S-[2,3-dihydroxy-3-[3-(trifluoromethoxy)phenyl]propyl] ethanethioate?
The canonical SMILES for S-[2,3-dihydroxy-3-[3-(trifluoromethoxy)phenyl]propyl] ethanethioate is CC(=O)SCC(O)C(O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of S-[2,3-dihydroxy-3-[3-(trifluoromethoxy)phenyl]propyl] ethanethioate?
The InChIKey is ZKWOTKXMNCRFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4S/c1-7(16)20-6-10(17)11(18)8-3-2-4-9(5-8)19-12(13,14)15/h2-5,10-11,17-18H,6H2,1H3.
What are the key properties of S-[2,3-dihydroxy-3-[3-(trifluoromethoxy)phenyl]propyl] ethanethioate?
S-[2,3-dihydroxy-3-[3-(trifluoromethoxy)phenyl]propyl] ethanethioate has a molecular weight of 310.29 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,3-dihydroxy-3-[3-(trifluoromethoxy)phenyl]propyl] ethanethioate is sourced from PubChem (CID 170822522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).