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2,2,5,7-Tetramethyl-6-(nitromethylthio)chroman

HCID 19780701
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
Cc1cc2c(c(C)c1SC[N+](=O)[O-])CCC(C)(C)O2
InChIKey
ZSHFCUJHOYYHEP-UHFFFAOYSA-N
Molecular formula
C14H19NO3S
Average molar mass
281.37 g/mol
Monoisotopic mass
281.10856464

Names & identifiers

Preferred name
2,2,5,7-Tetramethyl-6-(nitromethylthio)chroman
IUPAC
2,2,5,7-tetramethyl-6-(nitromethylsulfanyl)-3,4-dihydrochromene

Names & synonyms

SCHEMBL9334860ZSHFCUJHOYYHEP-UHFFFAOYSA-N2,2,5,7-tetramethyl-6-(nitromethylthio)chroman

Database identifiers

PubChem CID
19780701

Properties

Computed structural properties

XLogP
4
Topological polar surface area
80.4 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
2
Heavy atoms
19
Formal charge
0
Complexity
342

Related reactions

3 records
New reaction record
HRID 1150781 reaction equation
HRID 1150781As productTraining data from https://doi.org/10.1039/C8SC04228D (7/10)
HRID 2081807 reaction equation
HRID 2081807As productuspto-grants-1993_02
HRID 2081812 reaction equation
HRID 2081812As reactantuspto-grants-1993_02

Compound notes

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