4-chloro-2-[(2-ethylsulfinylethylamino)methyl]-6-methoxyphenol

C12H18ClNO3S — CID 104646346

IUPAC4-chloro-2-[(2-ethylsulfinylethylamino)methyl]-6-methoxyphenol
SMILESCCS(=O)CCNCc1cc(Cl)cc(OC)c1O
InChIInChI=1S/C12H18ClNO3S/c1-3-18(16)5-4-14-8-9-6-10(13)7-11(17-2)12(9)15/h6-7,14-15H,3-5,8H2,1-2H3
InChIKeyAMMZXXVFJDIVCT-UHFFFAOYSA-N
MW291.80 g/mol
LogP1.91
Rot. Bonds7

About 4-chloro-2-[(2-ethylsulfinylethylamino)methyl]-6-methoxyphenol

4-chloro-2-[(2-ethylsulfinylethylamino)methyl]-6-methoxyphenol (PubChem CID 104646346) has the molecular formula C12H18ClNO3S and a molecular weight of 291.80 g/mol. Its IUPAC name is 4-chloro-2-[(2-ethylsulfinylethylamino)methyl]-6-methoxyphenol.

Molecular Properties

Compound Name4-chloro-2-[(2-ethylsulfinylethylamino)methyl]-6-methoxyphenol
PubChem CID104646346
Molecular FormulaC12H18ClNO3S
Molecular Weight291.80 g/mol
Exact Mass291.07
IUPAC Name4-chloro-2-[(2-ethylsulfinylethylamino)methyl]-6-methoxyphenol
SMILESCCS(=O)CCNCc1cc(Cl)cc(OC)c1O
InChIInChI=1S/C12H18ClNO3S/c1-3-18(16)5-4-14-8-9-6-10(13)7-11(17-2)12(9)15/h6-7,14-15H,3-5,8H2,1-2H3
InChIKeyAMMZXXVFJDIVCT-UHFFFAOYSA-N
XLogP1.91
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 51.91
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-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propanoic acid
CID 104663774
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-methylpropanamide
CID 104646206
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-propylpropanamide
CID 104646157
4-chloro-2-methoxy-6-[(4-methoxybutylamino)methyl]phenol
CID 104646127
4-chloro-2-methoxy-6-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 104646604
2-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]ethoxy]acetamide
CID 106235635
4-chloro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]-6-methoxyphenol
CID 104646075
4-chloro-2-methoxy-6-[(2-pyridin-4-ylethylamino)methyl]phenol
CID 104646490
4-chloro-2-methoxy-6-[(4-methylsulfinylbutan-2-ylamino)methyl]phenol
CID 104646487
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propane-1,2-diol
CID 113438661
4-chloro-2-methoxy-6-[(2-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 104663962
N-[(5-chloro-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632586

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-ethylsulfinylethylamino)methyl]-6-methoxyphenol?
The IUPAC name of 4-chloro-2-[(2-ethylsulfinylethylamino)methyl]-6-methoxyphenol (CID 104646346) is 4-chloro-2-[(2-ethylsulfinylethylamino)methyl]-6-methoxyphenol.
What is the SMILES notation for 4-chloro-2-[(2-ethylsulfinylethylamino)methyl]-6-methoxyphenol?
The canonical SMILES for 4-chloro-2-[(2-ethylsulfinylethylamino)methyl]-6-methoxyphenol is CCS(=O)CCNCc1cc(Cl)cc(OC)c1O.
What is the InChIKey of 4-chloro-2-[(2-ethylsulfinylethylamino)methyl]-6-methoxyphenol?
The InChIKey is AMMZXXVFJDIVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3S/c1-3-18(16)5-4-14-8-9-6-10(13)7-11(17-2)12(9)15/h6-7,14-15H,3-5,8H2,1-2H3.
What are the key properties of 4-chloro-2-[(2-ethylsulfinylethylamino)methyl]-6-methoxyphenol?
4-chloro-2-[(2-ethylsulfinylethylamino)methyl]-6-methoxyphenol has a molecular weight of 291.80 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2-ethylsulfinylethylamino)methyl]-6-methoxyphenol is sourced from PubChem (CID 104646346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).