1-[3-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine

C13H21NO2S2 — CID 63835823

IUPAC1-[3-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine
SMILESCc1cc(CC(C)N)ccc1SCCS(C)(=O)=O
InChIInChI=1S/C13H21NO2S2/c1-10-8-12(9-11(2)14)4-5-13(10)17-6-7-18(3,15)16/h4-5,8,11H,6-7,9,14H2,1-3H3
InChIKeyVCWQYGWMJYQEGJ-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.02
Rot. Bonds6

About 1-[3-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine

1-[3-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine (PubChem CID 63835823) has the molecular formula C13H21NO2S2 and a molecular weight of 287.45 g/mol. Its IUPAC name is 1-[3-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine
PubChem CID63835823
Molecular FormulaC13H21NO2S2
Molecular Weight287.45 g/mol
Exact Mass287.10
IUPAC Name1-[3-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine
SMILESCc1cc(CC(C)N)ccc1SCCS(C)(=O)=O
InChIInChI=1S/C13H21NO2S2/c1-10-8-12(9-11(2)14)4-5-13(10)17-6-7-18(3,15)16/h4-5,8,11H,6-7,9,14H2,1-3H3
InChIKeyVCWQYGWMJYQEGJ-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]propan-2-amine
CID 63820088
1-(3,4-dimethylphenyl)propan-2-amine;sulfuric acid
CID 23619205
1-[2-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine
CID 114065041
3-methyl-2-(2-methylsulfonylethylsulfanyl)aniline
CID 115551296
N-[[3-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 81160678
1-(4-chloro-3-methylphenyl)propan-2-amine;ethane
CID 143509041
(2R)-1-(4-methylsulfonylphenyl)propan-2-amine
CID 12006738
1-[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine
CID 63320553
1-[4-(2-methoxyphenyl)sulfanyl-3-methylphenyl]propan-2-amine
CID 63819707
4-(2-aminopropyl)-N,N,2-trimethylaniline
CID 3043622
4-bromo-2-(2-methylsulfonylethylsulfanyl)aniline
CID 65342550
1-[1-(2-ethylsulfonylethyl)indol-5-yl]propan-2-amine
CID 102917550

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine?
The IUPAC name of 1-[3-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine (CID 63835823) is 1-[3-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine.
What is the SMILES notation for 1-[3-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine?
The canonical SMILES for 1-[3-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine is Cc1cc(CC(C)N)ccc1SCCS(C)(=O)=O.
What is the InChIKey of 1-[3-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine?
The InChIKey is VCWQYGWMJYQEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S2/c1-10-8-12(9-11(2)14)4-5-13(10)17-6-7-18(3,15)16/h4-5,8,11H,6-7,9,14H2,1-3H3.
What are the key properties of 1-[3-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine?
1-[3-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine has a molecular weight of 287.45 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine is sourced from PubChem (CID 63835823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).