1-(4-Methoxy-phenylsulfanyl)-4-methyl-2-nitro-benzene

HCID 60204792

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: COc1ccc(Sc2ccc(C)cc2[N+](=O)[O-])cc1
InChIKey: GEAGDGFAFKVSNP-UHFFFAOYSA-N
Molecular formula: C14H13NO3S
Average molar mass: 275.32 g/mol

Names & identifiers

Preferred name: 1-(4-Methoxy-phenylsulfanyl)-4-methyl-2-nitro-benzene
IUPAC: 1-(4-methoxyphenyl)sulfanyl-4-methyl-2-nitrobenzene

Names & synonyms

SCHEMBL810656GEAGDGFAFKVSNP-UHFFFAOYSA-N1-(4-methoxy-phenylsulfanyl)-4-methyl-2-nitro-benzen1-(4-Methoxy-phenylsulfanyl)-4-methyl-2-nitro-benzene

Database identifiers

PubChem CID: 60204792

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 80.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 19
Formal charge: 0
Complexity: 300

Related reactions

7 records

New reaction record

HRID 104019As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 607226As productuspto-grants-2011_03

HRID 1116669As productTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 2197770As productuspto-grants-2012_12

HRID 2197771As reactantuspto-grants-2012_12

HRID 2358605As productuspto-grants-2010_07

HRID 2358606As reactantuspto-grants-2010_07

Compound notes

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