2-(aminomethyl)-4-tert-butyl-6-methylsulfanylphenol

C12H19NOS — CID 12652152

IUPAC2-(aminomethyl)-4-tert-butyl-6-methylsulfanylphenol
SMILESCSc1cc(C(C)(C)C)cc(CN)c1O
InChIInChI=1S/C12H19NOS/c1-12(2,3)9-5-8(7-13)11(14)10(6-9)15-4/h5-6,14H,7,13H2,1-4H3
InChIKeyZENBEAYMYRZPNL-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.87
Rot. Bonds2

About 2-(aminomethyl)-4-tert-butyl-6-methylsulfanylphenol

2-(aminomethyl)-4-tert-butyl-6-methylsulfanylphenol (PubChem CID 12652152) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 2-(aminomethyl)-4-tert-butyl-6-methylsulfanylphenol.

Molecular Properties

Compound Name2-(aminomethyl)-4-tert-butyl-6-methylsulfanylphenol
PubChem CID12652152
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name2-(aminomethyl)-4-tert-butyl-6-methylsulfanylphenol
SMILESCSc1cc(C(C)(C)C)cc(CN)c1O
InChIInChI=1S/C12H19NOS/c1-12(2,3)9-5-8(7-13)11(14)10(6-9)15-4/h5-6,14H,7,13H2,1-4H3
InChIKeyZENBEAYMYRZPNL-UHFFFAOYSA-N
XLogP2.87
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-tert-butyl-6-methylsulfanylphenol?
The IUPAC name of 2-(aminomethyl)-4-tert-butyl-6-methylsulfanylphenol (CID 12652152) is 2-(aminomethyl)-4-tert-butyl-6-methylsulfanylphenol.
What is the SMILES notation for 2-(aminomethyl)-4-tert-butyl-6-methylsulfanylphenol?
The canonical SMILES for 2-(aminomethyl)-4-tert-butyl-6-methylsulfanylphenol is CSc1cc(C(C)(C)C)cc(CN)c1O.
What is the InChIKey of 2-(aminomethyl)-4-tert-butyl-6-methylsulfanylphenol?
The InChIKey is ZENBEAYMYRZPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-12(2,3)9-5-8(7-13)11(14)10(6-9)15-4/h5-6,14H,7,13H2,1-4H3.
What are the key properties of 2-(aminomethyl)-4-tert-butyl-6-methylsulfanylphenol?
2-(aminomethyl)-4-tert-butyl-6-methylsulfanylphenol has a molecular weight of 225.36 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-tert-butyl-6-methylsulfanylphenol is sourced from PubChem (CID 12652152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).