Ethyl [3-bromo-4-(cyclopropylsulfanyl)phenyl](oxo)acetate

HCID 59570898

Notes Reactions

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Basic information

CAS: 1174229-15-2
Standard SMILES: CCOC(=O)C(=O)c1ccc(SC2CC2)c(Br)c1
InChIKey: IXJAYAPDENAECP-UHFFFAOYSA-N
Molecular formula: C13H13BrO3S
Average molar mass: 329.21 g/mol
Monoisotopic mass: 327.97688

Names & identifiers

Preferred name: Ethyl [3-bromo-4-(cyclopropylsulfanyl)phenyl](oxo)acetate
IUPAC: ethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-2-oxoacetate

Names & synonyms

ethyl [3-bromo-4-(cyclopropylsulfanyl)phenyl](oxo)acetateSCHEMBL13033252IXJAYAPDENAECP-UHFFFAOYSA-NDTXSID0012122381174229-15-2ethyl[3-bromo-4-(cyclopropylsulfanyl)phenyl](oxo)acetateEthyl 3-bromo-4-(cyclopropylthio)-I+/--oxobenzeneacetate

Database identifiers

CAS: 1174229-15-2
PubChem CID: 59570898
DTXSID: DTXSID001212238
Nikkaji: J2.867.323J

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 68.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 18
Formal charge: 0
Complexity: 330

Related reactions

6 records

New reaction record

HRID 91271As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 2148624As reactantTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

HRID 2192887As productuspto-grants-2012_12

HRID 2192888As reactantuspto-grants-2012_12

HRID 2192902As reactantuspto-grants-2012_12

HRID 2343481As reactantTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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