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2-(Ethylsulfanyl)-5-methylbenzonitrile

HCID 66877145
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
CCSc1ccc(C)cc1C#N
InChIKey
PQHVASSMLYTHBI-UHFFFAOYSA-N
Molecular formula
C10H11NS
Average molar mass
177.27 g/mol
Monoisotopic mass
177.06122053

Names & identifiers

Preferred name
2-(Ethylsulfanyl)-5-methylbenzonitrile
IUPAC
2-ethylsulfanyl-5-methylbenzonitrile

Names & synonyms

SCHEMBL1014787PQHVASSMLYTHBI-UHFFFAOYSA-N2-ethylsulfanyl-5-methylbenzonitrile2-(ethylsulfanyl)-5-methylbenzonitrile

Database identifiers

PubChem CID
66877145

Properties

Computed structural properties

XLogP
2.9
Topological polar surface area
49.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
2
Heavy atoms
12
Formal charge
0
Complexity
182

Related reactions

5 records
New reaction record
HRID 447838 reaction equation
HRID 447838As productuspto-grants-2013_07
HRID 1013996 reaction equation
HRID 1013996As productuspto-grants-2011_07
HRID 1015743 reaction equation
HRID 1015743As productuspto-grants-2011_07
HRID 1015852 reaction equation
HRID 1015852As productuspto-grants-2011_07
HRID 1119547 reaction equation
HRID 1119547As productTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

Compound notes

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On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes