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Ethyl 2-(4-chlorobutyl)-1,3-dithiane-2-carboxylate

HCID 86649922
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
CCOC(=O)C1(CCCCCl)SCCCS1
InChIKey
UUCSEBNNSXWAIE-UHFFFAOYSA-N
Molecular formula
C11H19ClO2S2
Average molar mass
282.9 g/mol

Names & identifiers

Preferred name
Ethyl 2-(4-chlorobutyl)-1,3-dithiane-2-carboxylate
IUPAC
ethyl 2-(4-chlorobutyl)-1,3-dithiane-2-carboxylate

Names & synonyms

ethyl 2-(4-chlorobutyl)-1,3-dithiane-2-carboxylate1235492-97-3SCHEMBL961613UUCSEBNNSXWAIE-UHFFFAOYSA-N

Database identifiers

PubChem CID
86649922

Properties

Computed structural properties

XLogP
3.6
Topological polar surface area
76.9 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
7
Heavy atoms
16
Formal charge
0
Complexity
218

Related reactions

4 records
New reaction record
HRID 173194 reaction equation
HRID 173194As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 669828 reaction equation
HRID 669828As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)
HRID 1803199 reaction equation
HRID 1803199As productuspto-grants-2013_01
HRID 1803200 reaction equation
HRID 1803200As reactantuspto-grants-2013_01

Compound notes

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On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes