S-[3-(2-bromo-4-methoxyphenyl)prop-2-enyl] ethanethioate

C12H13BrO2S — CID 169458411

IUPACS-[3-(2-bromo-4-methoxyphenyl)prop-2-enyl] ethanethioate
SMILESCOc1ccc(C=CCSC(C)=O)c(Br)c1
InChIInChI=1S/C12H13BrO2S/c1-9(14)16-7-3-4-10-5-6-11(15-2)8-12(10)13/h3-6,8H,7H2,1-2H3
InChIKeyDNXPGWZOVADXTL-UHFFFAOYSA-N
MW301.21 g/mol
LogP3.75
Rot. Bonds4

About S-[3-(2-bromo-4-methoxyphenyl)prop-2-enyl] ethanethioate

S-[3-(2-bromo-4-methoxyphenyl)prop-2-enyl] ethanethioate (PubChem CID 169458411) has the molecular formula C12H13BrO2S and a molecular weight of 301.21 g/mol. Its IUPAC name is S-[3-(2-bromo-4-methoxyphenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-bromo-4-methoxyphenyl)prop-2-enyl] ethanethioate
PubChem CID169458411
Molecular FormulaC12H13BrO2S
Molecular Weight301.21 g/mol
Exact Mass299.98
IUPAC NameS-[3-(2-bromo-4-methoxyphenyl)prop-2-enyl] ethanethioate
SMILESCOc1ccc(C=CCSC(C)=O)c(Br)c1
InChIInChI=1S/C12H13BrO2S/c1-9(14)16-7-3-4-10-5-6-11(15-2)8-12(10)13/h3-6,8H,7H2,1-2H3
InChIKeyDNXPGWZOVADXTL-UHFFFAOYSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(2-hydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457045
2-bromo-1-(3-bromoprop-1-enyl)-4-methoxybenzene
CID 169476606
S-[3-(4-chloro-2-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457076
S-[3-(2-bromo-5-methylphenyl)prop-2-enyl] ethanethioate
CID 169458251
S-[3-(4-bromo-2-ethylphenyl)prop-2-enyl] ethanethioate
CID 169458300
S-[3-(5-bromo-2-hydroxy-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169458491
S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate
CID 169456877
S-[4-(2-bromo-4-methylphenyl)but-3-enyl] ethanethioate
CID 170481160
methyl 4-(3-acetylsulfanylprop-1-enyl)-3-fluorobenzoate
CID 169457732
S-[3-(2-amino-4-methylphenyl)prop-2-enyl] ethanethioate
CID 169456917
S-[3-(3-formyl-4-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457464
2-(3-acetylsulfanylprop-1-enyl)-6-methoxybenzoic acid
CID 169457797

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-bromo-4-methoxyphenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(2-bromo-4-methoxyphenyl)prop-2-enyl] ethanethioate (CID 169458411) is S-[3-(2-bromo-4-methoxyphenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(2-bromo-4-methoxyphenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(2-bromo-4-methoxyphenyl)prop-2-enyl] ethanethioate is COc1ccc(C=CCSC(C)=O)c(Br)c1.
What is the InChIKey of S-[3-(2-bromo-4-methoxyphenyl)prop-2-enyl] ethanethioate?
The InChIKey is DNXPGWZOVADXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2S/c1-9(14)16-7-3-4-10-5-6-11(15-2)8-12(10)13/h3-6,8H,7H2,1-2H3.
What are the key properties of S-[3-(2-bromo-4-methoxyphenyl)prop-2-enyl] ethanethioate?
S-[3-(2-bromo-4-methoxyphenyl)prop-2-enyl] ethanethioate has a molecular weight of 301.21 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-bromo-4-methoxyphenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169458411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).