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

C11H12BrClO4S — CID 170823168

IUPACS-[3-(3-bromo-5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cc(Cl)cc(Br)c1O
InChIInChI=1S/C11H12BrClO4S/c1-5(14)18-4-9(15)11(17)7-2-6(13)3-8(12)10(7)16/h2-3,9,11,15-17H,4H2,1H3
InChIKeyLTFMBQMUVNHTKU-UHFFFAOYSA-N
MW355.64 g/mol
LogP2.48
Rot. Bonds4

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

S-[3-(3-bromo-5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170823168) has the molecular formula C11H12BrClO4S and a molecular weight of 355.64 g/mol. Its IUPAC name is S-[3-(3-bromo-5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3-bromo-5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170823168
Molecular FormulaC11H12BrClO4S
Molecular Weight355.64 g/mol
Exact Mass353.93
IUPAC NameS-[3-(3-bromo-5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cc(Cl)cc(Br)c1O
InChIInChI=1S/C11H12BrClO4S/c1-5(14)18-4-9(15)11(17)7-2-6(13)3-8(12)10(7)16/h2-3,9,11,15-17H,4H2,1H3
InChIKeyLTFMBQMUVNHTKU-UHFFFAOYSA-N
XLogP2.48
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.64
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[3-(2-bromo-5-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823012
S-[2,3-dihydroxy-3-(2,4,6-trichlorophenyl)propyl] ethanethioate
CID 170823146
S-[3-(4-chloro-2,6-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821765
S-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823163
S-[3-(5-bromo-2-chloro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823036
S-[3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823177
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-[3-(2,5-dihydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823224
S-[2,3-dihydroxy-3-(2,3,4-trifluorophenyl)propyl] ethanethioate
CID 170821756
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

Frequently Asked Questions

What is the IUPAC name of S-[3-(3-bromo-5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(3-bromo-5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate (CID 170823168) is S-[3-(3-bromo-5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(3-bromo-5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(3-bromo-5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1cc(Cl)cc(Br)c1O.
What is the InChIKey of S-[3-(3-bromo-5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is LTFMBQMUVNHTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO4S/c1-5(14)18-4-9(15)11(17)7-2-6(13)3-8(12)10(7)16/h2-3,9,11,15-17H,4H2,1H3.
What are the key properties of S-[3-(3-bromo-5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(3-bromo-5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 355.64 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3-bromo-5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170823168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).