Ethyl 3-[(2-ethoxy-2-oxoethyl)sulfanyl]-3-methylbutanoate

HCID 12716248

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Basic information

CAS: 56291-32-8
Standard SMILES: CCOC(=O)CSC(C)(C)CC(=O)OCC
InChIKey: WJZCLGBCFQMXDB-UHFFFAOYSA-N
Molecular formula: C11H20O4S
Average molar mass: 248.34 g/mol
Monoisotopic mass: 248.10823029

Names & identifiers

Preferred name: Ethyl 3-[(2-ethoxy-2-oxoethyl)sulfanyl]-3-methylbutanoate
IUPAC: ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-3-methylbutanoate

Names & synonyms

56291-32-8diethyl 4,4-dimethyl-3-thiahexanedioateSCHEMBL11796653DTXSID60507828WJZCLGBCFQMXDB-UHFFFAOYSA-NEthyl 3-[(2-ethoxy-2-oxoethyl)sulfanyl]-3-methylbutanoate

Database identifiers

CAS: 56291-32-8
PubChem CID: 12716248
DTXSID: DTXSID60507828

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 77.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 9
Heavy atoms: 16
Formal charge: 0
Complexity: 238

Related reactions

2 records

New reaction record

HRID 1282839As reactantuspto-grants-1976_08

HRID 1657637As reactantuspto-grants-1976_06

Compound notes

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