S-[3-(2-bromo-5-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate

C11H12BrClO3S — CID 170823012

IUPACS-[3-(2-bromo-5-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cc(Cl)ccc1Br
InChIInChI=1S/C11H12BrClO3S/c1-6(14)17-5-10(15)11(16)8-4-7(13)2-3-9(8)12/h2-4,10-11,15-16H,5H2,1H3
InChIKeyNAQOZFVIIWMZQX-UHFFFAOYSA-N
MW339.64 g/mol
LogP2.78
Rot. Bonds4

About S-[3-(2-bromo-5-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate

S-[3-(2-bromo-5-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170823012) has the molecular formula C11H12BrClO3S and a molecular weight of 339.64 g/mol. Its IUPAC name is S-[3-(2-bromo-5-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-bromo-5-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170823012
Molecular FormulaC11H12BrClO3S
Molecular Weight339.64 g/mol
Exact Mass337.94
IUPAC NameS-[3-(2-bromo-5-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cc(Cl)ccc1Br
InChIInChI=1S/C11H12BrClO3S/c1-6(14)17-5-10(15)11(16)8-4-7(13)2-3-9(8)12/h2-4,10-11,15-16H,5H2,1H3
InChIKeyNAQOZFVIIWMZQX-UHFFFAOYSA-N
XLogP2.78
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.64
LogP ≤ 52.78
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-(3-bromo-5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823168
S-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823163
S-[3-(2-bromo-3-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823231
S-[3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823001
S-[2,3-dihydroxy-3-(2,4,6-trichlorophenyl)propyl] ethanethioate
CID 170823146
S-[3-(5-bromo-2-chloro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823036
S-[2,3-dihydroxy-3-(2,3,4-trifluorophenyl)propyl] ethanethioate
CID 170821756
S-[3-(2-bromo-3-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823230
S-[3-(2-amino-5-bromophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823031
S-[3-[2-bromo-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170823081
(1R)-1-(2-bromo-5-chlorophenyl)propane-1,2-diol
CID 130741211
S-[4-(2-bromo-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876954

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-bromo-5-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(2-bromo-5-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate (CID 170823012) is S-[3-(2-bromo-5-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(2-bromo-5-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(2-bromo-5-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1cc(Cl)ccc1Br.
What is the InChIKey of S-[3-(2-bromo-5-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is NAQOZFVIIWMZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO3S/c1-6(14)17-5-10(15)11(16)8-4-7(13)2-3-9(8)12/h2-4,10-11,15-16H,5H2,1H3.
What are the key properties of S-[3-(2-bromo-5-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(2-bromo-5-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 339.64 g/mol, XLogP of 2.78, 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-5-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170823012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).