N-methyl-2-(2-methylsulfonylethylsulfanyl)-1-phenylpropan-1-amine

C13H21NO2S2 — CID 64610461

IUPACN-methyl-2-(2-methylsulfonylethylsulfanyl)-1-phenylpropan-1-amine
SMILESCNC(c1ccccc1)C(C)SCCS(C)(=O)=O
InChIInChI=1S/C13H21NO2S2/c1-11(17-9-10-18(3,15)16)13(14-2)12-7-5-4-6-8-12/h4-8,11,13-14H,9-10H2,1-3H3
InChIKeyUMUQCAKWYPDJNT-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.11
Rot. Bonds7

About N-methyl-2-(2-methylsulfonylethylsulfanyl)-1-phenylpropan-1-amine

N-methyl-2-(2-methylsulfonylethylsulfanyl)-1-phenylpropan-1-amine (PubChem CID 64610461) has the molecular formula C13H21NO2S2 and a molecular weight of 287.45 g/mol. Its IUPAC name is N-methyl-2-(2-methylsulfonylethylsulfanyl)-1-phenylpropan-1-amine.

Molecular Properties

Compound NameN-methyl-2-(2-methylsulfonylethylsulfanyl)-1-phenylpropan-1-amine
PubChem CID64610461
Molecular FormulaC13H21NO2S2
Molecular Weight287.45 g/mol
Exact Mass287.10
IUPAC NameN-methyl-2-(2-methylsulfonylethylsulfanyl)-1-phenylpropan-1-amine
SMILESCNC(c1ccccc1)C(C)SCCS(C)(=O)=O
InChIInChI=1S/C13H21NO2S2/c1-11(17-9-10-18(3,15)16)13(14-2)12-7-5-4-6-8-12/h4-8,11,13-14H,9-10H2,1-3H3
InChIKeyUMUQCAKWYPDJNT-UHFFFAOYSA-N
XLogP2.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(2-methylsulfonylethylsulfanyl)-1-phenylpropan-1-amine?
The IUPAC name of N-methyl-2-(2-methylsulfonylethylsulfanyl)-1-phenylpropan-1-amine (CID 64610461) is N-methyl-2-(2-methylsulfonylethylsulfanyl)-1-phenylpropan-1-amine.
What is the SMILES notation for N-methyl-2-(2-methylsulfonylethylsulfanyl)-1-phenylpropan-1-amine?
The canonical SMILES for N-methyl-2-(2-methylsulfonylethylsulfanyl)-1-phenylpropan-1-amine is CNC(c1ccccc1)C(C)SCCS(C)(=O)=O.
What is the InChIKey of N-methyl-2-(2-methylsulfonylethylsulfanyl)-1-phenylpropan-1-amine?
The InChIKey is UMUQCAKWYPDJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S2/c1-11(17-9-10-18(3,15)16)13(14-2)12-7-5-4-6-8-12/h4-8,11,13-14H,9-10H2,1-3H3.
What are the key properties of N-methyl-2-(2-methylsulfonylethylsulfanyl)-1-phenylpropan-1-amine?
N-methyl-2-(2-methylsulfonylethylsulfanyl)-1-phenylpropan-1-amine has a molecular weight of 287.45 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(2-methylsulfonylethylsulfanyl)-1-phenylpropan-1-amine is sourced from PubChem (CID 64610461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).