1-(2-methoxy-5-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanamine

C13H21NO4S2 — CID 64674922

IUPAC1-(2-methoxy-5-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanamine
SMILESCOc1ccc(C)cc1C(N)CS(=O)CCS(C)(=O)=O
InChIInChI=1S/C13H21NO4S2/c1-10-4-5-13(18-2)11(8-10)12(14)9-19(15)6-7-20(3,16)17/h4-5,8,12H,6-7,9,14H2,1-3H3
InChIKeyLOEVRUUFPZMXKP-UHFFFAOYSA-N
MW319.45 g/mol
LogP0.80
Rot. Bonds7

About 1-(2-methoxy-5-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanamine

1-(2-methoxy-5-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanamine (PubChem CID 64674922) has the molecular formula C13H21NO4S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanamine.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanamine
PubChem CID64674922
Molecular FormulaC13H21NO4S2
Molecular Weight319.45 g/mol
Exact Mass319.09
IUPAC Name1-(2-methoxy-5-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanamine
SMILESCOc1ccc(C)cc1C(N)CS(=O)CCS(C)(=O)=O
InChIInChI=1S/C13H21NO4S2/c1-10-4-5-13(18-2)11(8-10)12(14)9-19(15)6-7-20(3,16)17/h4-5,8,12H,6-7,9,14H2,1-3H3
InChIKeyLOEVRUUFPZMXKP-UHFFFAOYSA-N
XLogP0.80
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methoxy-5-methylphenyl)-2-propylsulfinylethanamine
CID 64653186
1-(2-methoxy-5-methylphenyl)-2-(3-methylbutylsulfinyl)ethanamine
CID 107760481
1-(2-methoxy-5-methylphenyl)-2-thiophen-2-ylsulfinylethanamine
CID 64652177
1-(2-methoxy-5-methylphenyl)-N-methyl-3-methylsulfonylpropan-1-amine
CID 115848296
2-amino-2-(2-methoxy-5-methylphenyl)-N,N-dimethylethanesulfonamide
CID 82359813
1-(2-methoxy-5-methylphenyl)-2-pentylsulfonylethanamine
CID 107758540
methyl 3-[2-amino-2-(2-methoxy-5-methylphenyl)ethyl]sulfonylpropanoate
CID 64675155
(2S)-2-amino-2-(2-methoxy-5-methylphenyl)ethanol
CID 55278412
1-(2-methoxy-5-methylphenyl)-2-(3-methoxypropylsulfonyl)ethanamine
CID 64674070
(1R)-1-(2-methoxy-5-methylphenyl)butan-1-amine
CID 55278250
1-(2-methoxy-5-methylphenyl)-2-(4-methylpentan-2-yloxy)ethanamine
CID 43183961
1-(2-methoxy-4-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanone
CID 64635480

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanamine?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanamine (CID 64674922) is 1-(2-methoxy-5-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanamine.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanamine?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanamine is COc1ccc(C)cc1C(N)CS(=O)CCS(C)(=O)=O.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanamine?
The InChIKey is LOEVRUUFPZMXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S2/c1-10-4-5-13(18-2)11(8-10)12(14)9-19(15)6-7-20(3,16)17/h4-5,8,12H,6-7,9,14H2,1-3H3.
What are the key properties of 1-(2-methoxy-5-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanamine?
1-(2-methoxy-5-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanamine has a molecular weight of 319.45 g/mol, XLogP of 0.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanamine is sourced from PubChem (CID 64674922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).