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

C12H13BrOS — CID 169458251

IUPACS-[3-(2-bromo-5-methylphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cc(C)ccc1Br
InChIInChI=1S/C12H13BrOS/c1-9-5-6-12(13)11(8-9)4-3-7-15-10(2)14/h3-6,8H,7H2,1-2H3
InChIKeyRUTRPKNNNKNNSI-UHFFFAOYSA-N
MW285.21 g/mol
LogP4.05
Rot. Bonds3

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

S-[3-(2-bromo-5-methylphenyl)prop-2-enyl] ethanethioate (PubChem CID 169458251) has the molecular formula C12H13BrOS and a molecular weight of 285.21 g/mol. Its IUPAC name is S-[3-(2-bromo-5-methylphenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-bromo-5-methylphenyl)prop-2-enyl] ethanethioate
PubChem CID169458251
Molecular FormulaC12H13BrOS
Molecular Weight285.21 g/mol
Exact Mass283.99
IUPAC NameS-[3-(2-bromo-5-methylphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cc(C)ccc1Br
InChIInChI=1S/C12H13BrOS/c1-9-5-6-12(13)11(8-9)4-3-7-15-10(2)14/h3-6,8H,7H2,1-2H3
InChIKeyRUTRPKNNNKNNSI-UHFFFAOYSA-N
XLogP4.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(2,5-dimethylphenyl)prop-2-enyl] ethanethioate
CID 169456739
S-[3-(2-amino-4-methylphenyl)prop-2-enyl] ethanethioate
CID 169456917
S-[4-(2-bromo-4-methylphenyl)but-3-enyl] ethanethioate
CID 170481160
S-[3-(2-bromo-4-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169458411
S-[4-(2-bromo-5-chlorophenyl)but-3-enyl] ethanethioate
CID 170481167
S-[3-(4-bromo-2-ethylphenyl)prop-2-enyl] ethanethioate
CID 169458300
S-[3-(5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169456711
S-[4-(2-bromo-5-fluorophenyl)but-3-enyl] ethanethioate
CID 170481169
S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate
CID 169456877
S-[3-(5-acetyl-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169457521
4-(2-bromo-5-methylphenyl)but-3-ene-1-thiol
CID 170479367
S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate
CID 169457005

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-bromo-5-methylphenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(2-bromo-5-methylphenyl)prop-2-enyl] ethanethioate (CID 169458251) is S-[3-(2-bromo-5-methylphenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(2-bromo-5-methylphenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(2-bromo-5-methylphenyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1cc(C)ccc1Br.
What is the InChIKey of S-[3-(2-bromo-5-methylphenyl)prop-2-enyl] ethanethioate?
The InChIKey is RUTRPKNNNKNNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrOS/c1-9-5-6-12(13)11(8-9)4-3-7-15-10(2)14/h3-6,8H,7H2,1-2H3.
What are the key properties of S-[3-(2-bromo-5-methylphenyl)prop-2-enyl] ethanethioate?
S-[3-(2-bromo-5-methylphenyl)prop-2-enyl] ethanethioate has a molecular weight of 285.21 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-bromo-5-methylphenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169458251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).