S-[3-(2-bromo-3-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate

C11H12BrFO3S — CID 170823230

IUPACS-[3-(2-bromo-3-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cccc(F)c1Br
InChIInChI=1S/C11H12BrFO3S/c1-6(14)17-5-9(15)11(16)7-3-2-4-8(13)10(7)12/h2-4,9,11,15-16H,5H2,1H3
InChIKeyWXBNVBTWCOFYLO-UHFFFAOYSA-N
MW323.18 g/mol
LogP2.26
Rot. Bonds4

About S-[3-(2-bromo-3-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate

S-[3-(2-bromo-3-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170823230) has the molecular formula C11H12BrFO3S and a molecular weight of 323.18 g/mol. Its IUPAC name is S-[3-(2-bromo-3-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-bromo-3-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170823230
Molecular FormulaC11H12BrFO3S
Molecular Weight323.18 g/mol
Exact Mass321.97
IUPAC NameS-[3-(2-bromo-3-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cccc(F)c1Br
InChIInChI=1S/C11H12BrFO3S/c1-6(14)17-5-9(15)11(16)7-3-2-4-8(13)10(7)12/h2-4,9,11,15-16H,5H2,1H3
InChIKeyWXBNVBTWCOFYLO-UHFFFAOYSA-N
XLogP2.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 52.26
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-bromo-3-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823231
S-[3-(2-fluoro-3-formylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821846
S-[2,3-dihydroxy-3-(2,3,4-trifluorophenyl)propyl] ethanethioate
CID 170821756
S-[3-(2-amino-6-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821651
S-[3-(2,3-diaminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821597
S-[3-(2-ethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821488
S-[3-(2-bromo-5-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823012
S-[3-[2-bromo-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170823081
2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-6-aminobenzoic acid
CID 170822406
2-[2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-4-fluorophenyl]acetic acid
CID 170822479
S-[3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823001
S-[3-(2-chloro-3-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823162

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-bromo-3-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(2-bromo-3-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate (CID 170823230) is S-[3-(2-bromo-3-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(2-bromo-3-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(2-bromo-3-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1cccc(F)c1Br.
What is the InChIKey of S-[3-(2-bromo-3-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is WXBNVBTWCOFYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO3S/c1-6(14)17-5-9(15)11(16)7-3-2-4-8(13)10(7)12/h2-4,9,11,15-16H,5H2,1H3.
What are the key properties of S-[3-(2-bromo-3-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(2-bromo-3-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 323.18 g/mol, XLogP of 2.26, 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-3-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170823230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).