Diethyl 2-(1,3-dithietan-2-ylidene)malonate

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Basic information

CAS: 50780-60-4
Standard SMILES: CCOC(=O)C(C(=O)OCC)=C1SCS1
InChIKey: JATRJDNHNSLBPB-UHFFFAOYSA-N
Molecular formula: C9H12O4S2
Average molar mass: 248.3 g/mol
Monoisotopic mass: 248.01770121

Names & identifiers

Preferred name: Diethyl 2-(1,3-dithietan-2-ylidene)malonate
IUPAC: diethyl 2-(1,3-dithietan-2-ylidene)propanedioate

Names & synonyms

50780-60-4Diethyl 2-(1,3-dithietan-2-ylidene)malonateSCHEMBL9521601DTXSID00574357JATRJDNHNSLBPB-UHFFFAOYSA-NDiethyl (1,3-dithietan-2-ylidene)propanedioate

Database identifiers

CAS: 50780-60-4
PubChem CID: 15565634
DTXSID: DTXSID00574357
Nikkaji: J315.898E

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 103 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 15
Formal charge: 0
Complexity: 272

Related reactions

2 records

New reaction record

HRID 1029791As reactantuspto-grants-1992_04

HRID 1115177As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

Compound notes

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