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

C12H15BrO4S — CID 170823163

IUPACS-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCOc1ccc(Br)c(C(O)C(O)CSC(C)=O)c1
InChIInChI=1S/C12H15BrO4S/c1-7(14)18-6-11(15)12(16)9-5-8(17-2)3-4-10(9)13/h3-5,11-12,15-16H,6H2,1-2H3
InChIKeyQWJXMDKNMGBKAY-UHFFFAOYSA-N
MW335.22 g/mol
LogP2.13
Rot. Bonds5

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

S-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170823163) has the molecular formula C12H15BrO4S and a molecular weight of 335.22 g/mol. Its IUPAC name is S-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170823163
Molecular FormulaC12H15BrO4S
Molecular Weight335.22 g/mol
Exact Mass333.99
IUPAC NameS-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCOc1ccc(Br)c(C(O)C(O)CSC(C)=O)c1
InChIInChI=1S/C12H15BrO4S/c1-7(14)18-6-11(15)12(16)9-5-8(17-2)3-4-10(9)13/h3-5,11-12,15-16H,6H2,1-2H3
InChIKeyQWJXMDKNMGBKAY-UHFFFAOYSA-N
XLogP2.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(2-amino-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822050
S-[2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propyl] ethanethioate
CID 170821864
S-[3-(2-bromo-5-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823012
S-[3-(2-carbamoyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822606
N-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831287
3-bromo-1-(2-bromo-5-methoxyphenyl)propane-1,2-diol
CID 171861209
3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropanamide
CID 171869396
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-3-methoxybenzoic acid
CID 170822538
S-[3-(3-bromo-5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823168
(2S)-2-(2-bromo-5-methoxyphenyl)-2-hydroxyacetic acid
CID 131437530
2-(2-bromo-5-methoxyphenyl)-2-hydroxyacetic acid
CID 69148385
S-[3-(4-ethoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821885

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate (CID 170823163) is S-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate is COc1ccc(Br)c(C(O)C(O)CSC(C)=O)c1.
What is the InChIKey of S-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is QWJXMDKNMGBKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4S/c1-7(14)18-6-11(15)12(16)9-5-8(17-2)3-4-10(9)13/h3-5,11-12,15-16H,6H2,1-2H3.
What are the key properties of S-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 335.22 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170823163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).