S-[3-(5-bromo-2-hydroxy-3-methoxyphenyl)prop-2-enyl] ethanethioate

C12H13BrO3S — CID 169458491

IUPACS-[3-(5-bromo-2-hydroxy-3-methoxyphenyl)prop-2-enyl] ethanethioate
SMILESCOc1cc(Br)cc(C=CCSC(C)=O)c1O
InChIInChI=1S/C12H13BrO3S/c1-8(14)17-5-3-4-9-6-10(13)7-11(16-2)12(9)15/h3-4,6-7,15H,5H2,1-2H3
InChIKeyZUCOAOHRLLWEFD-UHFFFAOYSA-N
MW317.20 g/mol
LogP3.46
Rot. Bonds4

About S-[3-(5-bromo-2-hydroxy-3-methoxyphenyl)prop-2-enyl] ethanethioate

S-[3-(5-bromo-2-hydroxy-3-methoxyphenyl)prop-2-enyl] ethanethioate (PubChem CID 169458491) has the molecular formula C12H13BrO3S and a molecular weight of 317.20 g/mol. Its IUPAC name is S-[3-(5-bromo-2-hydroxy-3-methoxyphenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(5-bromo-2-hydroxy-3-methoxyphenyl)prop-2-enyl] ethanethioate
PubChem CID169458491
Molecular FormulaC12H13BrO3S
Molecular Weight317.20 g/mol
Exact Mass315.98
IUPAC NameS-[3-(5-bromo-2-hydroxy-3-methoxyphenyl)prop-2-enyl] ethanethioate
SMILESCOc1cc(Br)cc(C=CCSC(C)=O)c1O
InChIInChI=1S/C12H13BrO3S/c1-8(14)17-5-3-4-9-6-10(13)7-11(16-2)12(9)15/h3-4,6-7,15H,5H2,1-2H3
InChIKeyZUCOAOHRLLWEFD-UHFFFAOYSA-N
XLogP3.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(5-bromo-2-hydroxy-3-methoxyphenyl)but-3-en-2-one
CID 14509484
4-bromo-2-methoxy-6-(3-sulfanylprop-1-enyl)phenol
CID 169456438
S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169458511
S-[3-(4-chloro-2-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457076
S-[3-(2-bromo-4-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169458411
S-[3-(2-hydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457045
S-[3-(4-amino-2-chloro-5-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457664
S-[3-(3-formyl-4-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457464
2-(3-acetylsulfanylprop-1-enyl)-6-methoxybenzoic acid
CID 169457797
S-[3-(4-bromo-2-ethylphenyl)prop-2-enyl] ethanethioate
CID 169458300
S-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457081
S-[3-(3-chloro-5-fluoro-2-hydroxyphenyl)prop-2-enyl] ethanethioate
CID 169457138

Frequently Asked Questions

What is the IUPAC name of S-[3-(5-bromo-2-hydroxy-3-methoxyphenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(5-bromo-2-hydroxy-3-methoxyphenyl)prop-2-enyl] ethanethioate (CID 169458491) is S-[3-(5-bromo-2-hydroxy-3-methoxyphenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(5-bromo-2-hydroxy-3-methoxyphenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(5-bromo-2-hydroxy-3-methoxyphenyl)prop-2-enyl] ethanethioate is COc1cc(Br)cc(C=CCSC(C)=O)c1O.
What is the InChIKey of S-[3-(5-bromo-2-hydroxy-3-methoxyphenyl)prop-2-enyl] ethanethioate?
The InChIKey is ZUCOAOHRLLWEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3S/c1-8(14)17-5-3-4-9-6-10(13)7-11(16-2)12(9)15/h3-4,6-7,15H,5H2,1-2H3.
What are the key properties of S-[3-(5-bromo-2-hydroxy-3-methoxyphenyl)prop-2-enyl] ethanethioate?
S-[3-(5-bromo-2-hydroxy-3-methoxyphenyl)prop-2-enyl] ethanethioate has a molecular weight of 317.20 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(5-bromo-2-hydroxy-3-methoxyphenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169458491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).