1-(4-methylphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine

C13H21NO2S2 — CID 63658656

IUPAC1-(4-methylphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
SMILESCc1ccc(C(SCCS(C)(=O)=O)C(C)N)cc1
InChIInChI=1S/C13H21NO2S2/c1-10-4-6-12(7-5-10)13(11(2)14)17-8-9-18(3,15)16/h4-7,11,13H,8-9,14H2,1-3H3
InChIKeyPMWLFCZQKDLEGL-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.16
Rot. Bonds6

About 1-(4-methylphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine

1-(4-methylphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine (PubChem CID 63658656) has the molecular formula C13H21NO2S2 and a molecular weight of 287.45 g/mol. Its IUPAC name is 1-(4-methylphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine.

Molecular Properties

Compound Name1-(4-methylphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
PubChem CID63658656
Molecular FormulaC13H21NO2S2
Molecular Weight287.45 g/mol
Exact Mass287.10
IUPAC Name1-(4-methylphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
SMILESCc1ccc(C(SCCS(C)(=O)=O)C(C)N)cc1
InChIInChI=1S/C13H21NO2S2/c1-10-4-6-12(7-5-10)13(11(2)14)17-8-9-18(3,15)16/h4-7,11,13H,8-9,14H2,1-3H3
InChIKeyPMWLFCZQKDLEGL-UHFFFAOYSA-N
XLogP2.16
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
CID 63659724
1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)propan-1-amine
CID 64609842
1-(3-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
CID 55246981
1-(2-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
CID 55246419
N-ethyl-1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)propan-1-amine
CID 64611477
1-(4-methylphenyl)-3-methylsulfonylpropan-1-amine
CID 62608341
1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-amine
CID 64647000
1-(2-methylsulfonylethylsulfanyl)-1-thiophen-3-ylbutan-2-amine
CID 55246225
2-N-methyl-1-(4-methylphenyl)-2-N-(2-methylsulfonylethyl)propane-1,2-diamine
CID 79850163
N-methyl-1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethanamine
CID 64609417
1-[(1S)-1-(2-methylsulfonylethylsulfanyl)ethyl]-4-(trifluoromethyl)benzene
CID 95315641
N-methyl-2-(2-methylsulfonylethylsulfanyl)-1-phenylpropan-1-amine
CID 64610461

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine?
The IUPAC name of 1-(4-methylphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine (CID 63658656) is 1-(4-methylphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine.
What is the SMILES notation for 1-(4-methylphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine?
The canonical SMILES for 1-(4-methylphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine is Cc1ccc(C(SCCS(C)(=O)=O)C(C)N)cc1.
What is the InChIKey of 1-(4-methylphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine?
The InChIKey is PMWLFCZQKDLEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S2/c1-10-4-6-12(7-5-10)13(11(2)14)17-8-9-18(3,15)16/h4-7,11,13H,8-9,14H2,1-3H3.
What are the key properties of 1-(4-methylphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine?
1-(4-methylphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine has a molecular weight of 287.45 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine is sourced from PubChem (CID 63658656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).