2-Tert-butyl-4-mercapto-6-methylaniline

HCID 15324501

Notes Reactions

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Basic information

Standard SMILES: Cc1cc(S)cc(C(C)(C)C)c1N
InChIKey: FCCOPNXQLZBXHZ-UHFFFAOYSA-N
Molecular formula: C11H17NS
Average molar mass: 195.33 g/mol

Names & identifiers

Preferred name: 2-Tert-butyl-4-mercapto-6-methylaniline
IUPAC: 4-amino-3-tert-butyl-5-methylbenzenethiol

Names & synonyms

SCHEMBL9399667FCCOPNXQLZBXHZ-UHFFFAOYSA-N2-tert-butyl-4-mercapto-6-methylaniline

Database identifiers

PubChem CID: 15324501
Nikkaji: J846.593B

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 27 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 173

Related reactions

23 records

New reaction record

HRID 117801As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 679692As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 685117As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 816895As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 940536As reactantValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1109668As reactantuspto-grants-1994_06

HRID 1109669As reactantuspto-grants-1994_06

HRID 1109670As reactantuspto-grants-1994_06

Compound notes

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