S-[3-[2-bromo-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate

C12H12BrF3O3S — CID 170823081

IUPACS-[3-[2-bromo-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H12BrF3O3S/c1-6(17)20-5-10(18)11(19)8-3-2-7(4-9(8)13)12(14,15)16/h2-4,10-11,18-19H,5H2,1H3
InChIKeyCFWWQJCOQFHHLA-UHFFFAOYSA-N
MW373.19 g/mol
LogP3.14
Rot. Bonds4

About S-[3-[2-bromo-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate

S-[3-[2-bromo-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170823081) has the molecular formula C12H12BrF3O3S and a molecular weight of 373.19 g/mol. Its IUPAC name is S-[3-[2-bromo-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[2-bromo-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
PubChem CID170823081
Molecular FormulaC12H12BrF3O3S
Molecular Weight373.19 g/mol
Exact Mass371.96
IUPAC NameS-[3-[2-bromo-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H12BrF3O3S/c1-6(17)20-5-10(18)11(19)8-3-2-7(4-9(8)13)12(14,15)16/h2-4,10-11,18-19H,5H2,1H3
InChIKeyCFWWQJCOQFHHLA-UHFFFAOYSA-N
XLogP3.14
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.19
LogP ≤ 53.14
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-[2-chloro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170823080
3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171861129
S-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl] ethanethioate
CID 171876396
S-[3-(2-bromo-3-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823230
S-[3-(2-bromo-5-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823012
S-[4-[2-formyl-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171876750
S-[3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823001
S-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823163
S-[2,3-dihydroxy-3-(2,3,4-trifluorophenyl)propyl] ethanethioate
CID 170821756
S-[3-(2-bromo-3-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823231
S-[3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821639
S-[3-(2-amino-5-bromophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823031

Frequently Asked Questions

What is the IUPAC name of S-[3-[2-bromo-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-[2-bromo-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate (CID 170823081) is S-[3-[2-bromo-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-[2-bromo-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-[2-bromo-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of S-[3-[2-bromo-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is CFWWQJCOQFHHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O3S/c1-6(17)20-5-10(18)11(19)8-3-2-7(4-9(8)13)12(14,15)16/h2-4,10-11,18-19H,5H2,1H3.
What are the key properties of S-[3-[2-bromo-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate?
S-[3-[2-bromo-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 373.19 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[2-bromo-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170823081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).