2-methoxy-6-[(2-methylsulfinylethylamino)methyl]phenol

C11H17NO3S — CID 115632548

IUPAC2-methoxy-6-[(2-methylsulfinylethylamino)methyl]phenol
SMILESCOc1cccc(CNCCS(C)=O)c1O
InChIInChI=1S/C11H17NO3S/c1-15-10-5-3-4-9(11(10)13)8-12-6-7-16(2)14/h3-5,12-13H,6-8H2,1-2H3
InChIKeyLEOHGSVNUYIQPF-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.87
Rot. Bonds6

About 2-methoxy-6-[(2-methylsulfinylethylamino)methyl]phenol

2-methoxy-6-[(2-methylsulfinylethylamino)methyl]phenol (PubChem CID 115632548) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 2-methoxy-6-[(2-methylsulfinylethylamino)methyl]phenol.

Molecular Properties

Compound Name2-methoxy-6-[(2-methylsulfinylethylamino)methyl]phenol
PubChem CID115632548
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name2-methoxy-6-[(2-methylsulfinylethylamino)methyl]phenol
SMILESCOc1cccc(CNCCS(C)=O)c1O
InChIInChI=1S/C11H17NO3S/c1-15-10-5-3-4-9(11(10)13)8-12-6-7-16(2)14/h3-5,12-13H,6-8H2,1-2H3
InChIKeyLEOHGSVNUYIQPF-UHFFFAOYSA-N
XLogP0.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methylsulfinylethylamino)methyl]benzene-1,2-diol
CID 115978628
2-methoxy-6-[(2-methylsulfinylpropylamino)methyl]phenol
CID 115764164
N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632638
3-[(2-hydroxy-3-methoxyphenyl)methylamino]propanenitrile
CID 28728331
N-[(2,3-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632916
2-[(4-hydroxypentylamino)methyl]-6-methoxyphenol
CID 107267707
2-methoxy-6-[(pent-4-ynylamino)methyl]phenol
CID 103701806
2-methyl-6-[(3-methylsulfinylpropylamino)methyl]phenol
CID 115907587
N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfinylethanamine
CID 115632611
N,N'-bis[(2-hydroxy-3-methoxyphenyl)methyl]oxamide
CID 139206905
2-methoxy-6-[(2-pyridin-4-ylethylamino)methyl]phenol
CID 54943974
2-methoxy-6-[(5,5,5-trifluoropentylamino)methyl]phenol
CID 115491524

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[(2-methylsulfinylethylamino)methyl]phenol?
The IUPAC name of 2-methoxy-6-[(2-methylsulfinylethylamino)methyl]phenol (CID 115632548) is 2-methoxy-6-[(2-methylsulfinylethylamino)methyl]phenol.
What is the SMILES notation for 2-methoxy-6-[(2-methylsulfinylethylamino)methyl]phenol?
The canonical SMILES for 2-methoxy-6-[(2-methylsulfinylethylamino)methyl]phenol is COc1cccc(CNCCS(C)=O)c1O.
What is the InChIKey of 2-methoxy-6-[(2-methylsulfinylethylamino)methyl]phenol?
The InChIKey is LEOHGSVNUYIQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-15-10-5-3-4-9(11(10)13)8-12-6-7-16(2)14/h3-5,12-13H,6-8H2,1-2H3.
What are the key properties of 2-methoxy-6-[(2-methylsulfinylethylamino)methyl]phenol?
2-methoxy-6-[(2-methylsulfinylethylamino)methyl]phenol has a molecular weight of 243.33 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[(2-methylsulfinylethylamino)methyl]phenol is sourced from PubChem (CID 115632548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).