S-[3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate

C13H17BrO5S — CID 170823177

IUPACS-[3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCCOc1cc(C(O)C(O)CSC(C)=O)cc(Br)c1O
InChIInChI=1S/C13H17BrO5S/c1-3-19-11-5-8(4-9(14)13(11)18)12(17)10(16)6-20-7(2)15/h4-5,10,12,16-18H,3,6H2,1-2H3
InChIKeyGIENGHCLYJSKGY-UHFFFAOYSA-N
MW365.25 g/mol
LogP2.23
Rot. Bonds6

About S-[3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate

S-[3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170823177) has the molecular formula C13H17BrO5S and a molecular weight of 365.25 g/mol. Its IUPAC name is S-[3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170823177
Molecular FormulaC13H17BrO5S
Molecular Weight365.25 g/mol
Exact Mass364.00
IUPAC NameS-[3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCCOc1cc(C(O)C(O)CSC(C)=O)cc(Br)c1O
InChIInChI=1S/C13H17BrO5S/c1-3-19-11-5-8(4-9(14)13(11)18)12(17)10(16)6-20-7(2)15/h4-5,10,12,16-18H,3,6H2,1-2H3
InChIKeyGIENGHCLYJSKGY-UHFFFAOYSA-N
XLogP2.23
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(4-ethoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821885
S-[3-(3-bromo-5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823168
4-[(1R)-1-amino-2-hydroxyethyl]-2-bromo-6-ethoxyphenol
CID 66516017
S-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823163
S-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822281
N-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831371
S-[2,3-dihydroxy-3-(3,4,5-trichlorophenyl)propyl] ethanethioate
CID 170821757
4-[(1S)-1-amino-3-fluoropropyl]-2-bromo-6-ethoxyphenol
CID 171227057
4-[(1R)-1-amino-4-hydroxybutyl]-2-bromo-6-ethoxyphenol
CID 171207508
S-[3-(2-bromo-5-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823012
4-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride
CID 171268979
S-[3-[4-(4-aminophenoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822954

Frequently Asked Questions

What is the IUPAC name of S-[3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate (CID 170823177) is S-[3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate is CCOc1cc(C(O)C(O)CSC(C)=O)cc(Br)c1O.
What is the InChIKey of S-[3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is GIENGHCLYJSKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO5S/c1-3-19-11-5-8(4-9(14)13(11)18)12(17)10(16)6-20-7(2)15/h4-5,10,12,16-18H,3,6H2,1-2H3.
What are the key properties of S-[3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 365.25 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170823177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).