1-(2-methoxyphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine

C13H21NO3S2 — CID 63660617

IUPAC1-(2-methoxyphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
SMILESCOc1ccccc1C(SCCS(C)(=O)=O)C(C)N
InChIInChI=1S/C13H21NO3S2/c1-10(14)13(18-8-9-19(3,15)16)11-6-4-5-7-12(11)17-2/h4-7,10,13H,8-9,14H2,1-3H3
InChIKeyIPXPERGXQDOOCZ-UHFFFAOYSA-N
MW303.45 g/mol
LogP1.86
Rot. Bonds7

About 1-(2-methoxyphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine

1-(2-methoxyphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine (PubChem CID 63660617) has the molecular formula C13H21NO3S2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
PubChem CID63660617
Molecular FormulaC13H21NO3S2
Molecular Weight303.45 g/mol
Exact Mass303.10
IUPAC Name1-(2-methoxyphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
SMILESCOc1ccccc1C(SCCS(C)(=O)=O)C(C)N
InChIInChI=1S/C13H21NO3S2/c1-10(14)13(18-8-9-19(3,15)16)11-6-4-5-7-12(11)17-2/h4-7,10,13H,8-9,14H2,1-3H3
InChIKeyIPXPERGXQDOOCZ-UHFFFAOYSA-N
XLogP1.86
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
CID 55246419
1-(4-methylphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
CID 63658656
1-(4-chlorophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
CID 63659724
1-butan-2-ylsulfanyl-1-(2-methoxyphenyl)propan-2-amine
CID 55021945
1-(3-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
CID 55246981
1-(2-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)butan-2-amine
CID 63658849
1-(2-methoxyphenyl)-1-(3-methylbutan-2-ylsulfanyl)propan-2-amine
CID 107748724
1-cyclopentylsulfanyl-1-(2-methoxyphenyl)propan-2-amine
CID 63115132
1-(2-methoxyphenyl)-4-methylsulfonylbutan-2-amine
CID 62600844
1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(2-methoxyphenyl)ethyl]-2-methoxybenzene
CID 101140556
2-[1-(2-methoxyphenyl)ethylsulfonyl]ethanol
CID 71865095
N-[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]methanesulfonamide
CID 124673447

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine?
The IUPAC name of 1-(2-methoxyphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine (CID 63660617) is 1-(2-methoxyphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine.
What is the SMILES notation for 1-(2-methoxyphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine?
The canonical SMILES for 1-(2-methoxyphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine is COc1ccccc1C(SCCS(C)(=O)=O)C(C)N.
What is the InChIKey of 1-(2-methoxyphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine?
The InChIKey is IPXPERGXQDOOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S2/c1-10(14)13(18-8-9-19(3,15)16)11-6-4-5-7-12(11)17-2/h4-7,10,13H,8-9,14H2,1-3H3.
What are the key properties of 1-(2-methoxyphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine?
1-(2-methoxyphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine has a molecular weight of 303.45 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine is sourced from PubChem (CID 63660617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).