S-[3-[4-(bromomethyl)phenyl]prop-2-enyl] ethanethioate

C12H13BrOS — CID 169458246

IUPACS-[3-[4-(bromomethyl)phenyl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc(CBr)cc1
InChIInChI=1S/C12H13BrOS/c1-10(14)15-8-2-3-11-4-6-12(9-13)7-5-11/h2-7H,8-9H2,1H3
InChIKeyNAKOZHNNHRJHPO-UHFFFAOYSA-N
MW285.21 g/mol
LogP3.87
Rot. Bonds4

About S-[3-[4-(bromomethyl)phenyl]prop-2-enyl] ethanethioate

S-[3-[4-(bromomethyl)phenyl]prop-2-enyl] ethanethioate (PubChem CID 169458246) has the molecular formula C12H13BrOS and a molecular weight of 285.21 g/mol. Its IUPAC name is S-[3-[4-(bromomethyl)phenyl]prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[4-(bromomethyl)phenyl]prop-2-enyl] ethanethioate
PubChem CID169458246
Molecular FormulaC12H13BrOS
Molecular Weight285.21 g/mol
Exact Mass283.99
IUPAC NameS-[3-[4-(bromomethyl)phenyl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc(CBr)cc1
InChIInChI=1S/C12H13BrOS/c1-10(14)15-8-2-3-11-4-6-12(9-13)7-5-11/h2-7H,8-9H2,1H3
InChIKeyNAKOZHNNHRJHPO-UHFFFAOYSA-N
XLogP3.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(4-cyanophenyl)prop-2-enyl] ethanethioate
CID 169456909
S-[3-(4-pyridin-4-ylphenyl)prop-2-enyl] ethanethioate
CID 169458451
S-[3-[4-(2-cyanoacetyl)phenyl]prop-2-enyl] ethanethioate
CID 169457881
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate
CID 169456703
S-[3-(6-aminonaphthalen-2-yl)prop-2-enyl] ethanethioate
CID 169457957
S-[3-(4-amino-3-chlorophenyl)prop-2-enyl] ethanethioate
CID 169456879
S-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl] ethanethioate
CID 169457974
S-[4-[4-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
CID 170479705
S-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457081
S-[3-(3-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate
CID 169457100
ethyl 5-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate
CID 169458101
S-[3-(2-fluoropyrimidin-5-yl)prop-2-enyl] ethanethioate
CID 169456623

Frequently Asked Questions

What is the IUPAC name of S-[3-[4-(bromomethyl)phenyl]prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-[4-(bromomethyl)phenyl]prop-2-enyl] ethanethioate (CID 169458246) is S-[3-[4-(bromomethyl)phenyl]prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-[4-(bromomethyl)phenyl]prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-[4-(bromomethyl)phenyl]prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ccc(CBr)cc1.
What is the InChIKey of S-[3-[4-(bromomethyl)phenyl]prop-2-enyl] ethanethioate?
The InChIKey is NAKOZHNNHRJHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrOS/c1-10(14)15-8-2-3-11-4-6-12(9-13)7-5-11/h2-7H,8-9H2,1H3.
What are the key properties of S-[3-[4-(bromomethyl)phenyl]prop-2-enyl] ethanethioate?
S-[3-[4-(bromomethyl)phenyl]prop-2-enyl] ethanethioate has a molecular weight of 285.21 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[4-(bromomethyl)phenyl]prop-2-enyl] ethanethioate is sourced from PubChem (CID 169458246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).