2-[(methoxyamino)methyl]-5-methylsulfanylphenol

C9H13NO2S — CID 117288786

IUPAC2-[(methoxyamino)methyl]-5-methylsulfanylphenol
SMILESCONCc1ccc(SC)cc1O
InChIInChI=1S/C9H13NO2S/c1-12-10-6-7-3-4-8(13-2)5-9(7)11/h3-5,10-11H,6H2,1-2H3
InChIKeyOXKPJZQHOKKLFR-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.77
Rot. Bonds4

About 2-[(methoxyamino)methyl]-5-methylsulfanylphenol

2-[(methoxyamino)methyl]-5-methylsulfanylphenol (PubChem CID 117288786) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 2-[(methoxyamino)methyl]-5-methylsulfanylphenol.

Molecular Properties

Compound Name2-[(methoxyamino)methyl]-5-methylsulfanylphenol
PubChem CID117288786
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name2-[(methoxyamino)methyl]-5-methylsulfanylphenol
SMILESCONCc1ccc(SC)cc1O
InChIInChI=1S/C9H13NO2S/c1-12-10-6-7-3-4-8(13-2)5-9(7)11/h3-5,10-11H,6H2,1-2H3
InChIKeyOXKPJZQHOKKLFR-UHFFFAOYSA-N
XLogP1.77
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methoxy-1-(2-methoxy-4-methylsulfanylphenyl)methanamine
CID 117304523
5-[(methoxyamino)methyl]benzene-1,2,4-triol;hydrochloride
CID 91937662
3-fluoro-6-[(methoxyamino)methyl]benzene-1,2-diol
CID 117280653
2-(hydroxymethyl)-4-methylsulfanylphenol
CID 11789642
2-methoxy-4-methylsulfanylphenol
CID 11423824
2-(isocyanatomethyl)-5-methylsulfanylphenol
CID 117285414
methyl 2-ethyl-5-methylsulfanylbenzoate
CID 91880894
methyl 2-(2-fluoro-4-methylsulfanylphenyl)acetate
CID 91881338
4-[(methoxyamino)methyl]-3-(trifluoromethyl)phenol
CID 117315153
3-(2-hydroxy-4-methylsulfanylphenyl)-2-methylpropanoic acid
CID 117325705
4,6-difluoro-5-[(methoxyamino)methyl]benzene-1,3-diol
CID 117293074
4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzene-1,3-diol
CID 43693190

Frequently Asked Questions

What is the IUPAC name of 2-[(methoxyamino)methyl]-5-methylsulfanylphenol?
The IUPAC name of 2-[(methoxyamino)methyl]-5-methylsulfanylphenol (CID 117288786) is 2-[(methoxyamino)methyl]-5-methylsulfanylphenol.
What is the SMILES notation for 2-[(methoxyamino)methyl]-5-methylsulfanylphenol?
The canonical SMILES for 2-[(methoxyamino)methyl]-5-methylsulfanylphenol is CONCc1ccc(SC)cc1O.
What is the InChIKey of 2-[(methoxyamino)methyl]-5-methylsulfanylphenol?
The InChIKey is OXKPJZQHOKKLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-12-10-6-7-3-4-8(13-2)5-9(7)11/h3-5,10-11H,6H2,1-2H3.
What are the key properties of 2-[(methoxyamino)methyl]-5-methylsulfanylphenol?
2-[(methoxyamino)methyl]-5-methylsulfanylphenol has a molecular weight of 199.28 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(methoxyamino)methyl]-5-methylsulfanylphenol is sourced from PubChem (CID 117288786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).