4-methoxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol

C12H19NO3S — CID 104530812

IUPAC4-methoxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol
SMILESCOc1ccc(O)c(CNC(C)CS(C)=O)c1
InChIInChI=1S/C12H19NO3S/c1-9(8-17(3)15)13-7-10-6-11(16-2)4-5-12(10)14/h4-6,9,13-14H,7-8H2,1-3H3
InChIKeyZIKOZSZVSGDNLJ-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.26
Rot. Bonds6

About 4-methoxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol

4-methoxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol (PubChem CID 104530812) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 4-methoxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol.

Molecular Properties

Compound Name4-methoxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol
PubChem CID104530812
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name4-methoxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol
SMILESCOc1ccc(O)c(CNC(C)CS(C)=O)c1
InChIInChI=1S/C12H19NO3S/c1-9(8-17(3)15)13-7-10-6-11(16-2)4-5-12(10)14/h4-6,9,13-14H,7-8H2,1-3H3
InChIKeyZIKOZSZVSGDNLJ-UHFFFAOYSA-N
XLogP1.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol?
The IUPAC name of 4-methoxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol (CID 104530812) is 4-methoxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol.
What is the SMILES notation for 4-methoxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol?
The canonical SMILES for 4-methoxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol is COc1ccc(O)c(CNC(C)CS(C)=O)c1.
What is the InChIKey of 4-methoxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol?
The InChIKey is ZIKOZSZVSGDNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-9(8-17(3)15)13-7-10-6-11(16-2)4-5-12(10)14/h4-6,9,13-14H,7-8H2,1-3H3.
What are the key properties of 4-methoxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol?
4-methoxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol has a molecular weight of 257.35 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol is sourced from PubChem (CID 104530812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).