Ethyl 4-isothiocyanato-3,3-dimethylbutanoate

HCID 86618331
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Basic information

Standard SMILES
CCOC(=O)CC(C)(C)CN=C=S
InChIKey
QVRQBZUSTASSNH-UHFFFAOYSA-N
Molecular formula
C9H15NO2S
Average molar mass
201.29 g/mol

Names & identifiers

Preferred name
Ethyl 4-isothiocyanato-3,3-dimethylbutanoate
IUPAC
ethyl 4-isothiocyanato-3,3-dimethylbutanoate

Names & synonyms

Ethyl 4-isothiocyanato-3,3-dimethylbutanoate898552-73-3SCHEMBL3075323QVRQBZUSTASSNH-UHFFFAOYSA-N4-isothiocyanato-3,3-dimethyl-butyric acid ethyl ester

Database identifiers

PubChem CID
86618331

Properties

Computed structural properties

XLogP
3
Topological polar surface area
70.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
6
Heavy atoms
13

Related reactions

2 records
New reaction record

Linked notes

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