2-methyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propan-1-amine

C13H21NO2S2 — CID 63238895

IUPAC2-methyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propan-1-amine
SMILESCC(C)CNCCSc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H21NO2S2/c1-11(2)10-14-8-9-17-12-4-6-13(7-5-12)18(3,15)16/h4-7,11,14H,8-10H2,1-3H3
InChIKeyNBVIKFNTYOVBKB-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.43
Rot. Bonds7

About 2-methyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propan-1-amine

2-methyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propan-1-amine (PubChem CID 63238895) has the molecular formula C13H21NO2S2 and a molecular weight of 287.45 g/mol. Its IUPAC name is 2-methyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propan-1-amine
PubChem CID63238895
Molecular FormulaC13H21NO2S2
Molecular Weight287.45 g/mol
Exact Mass287.10
IUPAC Name2-methyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propan-1-amine
SMILESCC(C)CNCCSc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H21NO2S2/c1-11(2)10-14-8-9-17-12-4-6-13(7-5-12)18(3,15)16/h4-7,11,14H,8-10H2,1-3H3
InChIKeyNBVIKFNTYOVBKB-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[2-(4-propan-2-ylphenyl)sulfanylethyl]propan-1-amine
CID 62582800
N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylsulfonylphenyl)sulfanylethanamine
CID 63238560
2-methoxy-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]ethanamine
CID 55174053
N',N'-dimethyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propane-1,3-diamine
CID 63238894
4-(4-methylsulfonylphenyl)sulfanyl-N-propan-2-ylbutan-1-amine
CID 55174437
N-[(4-methylsulfonylphenyl)methyl]-2-phenylsulfanylethanamine
CID 112732606
2-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol
CID 64808217
N'-methyl-N-(2-methylpropyl)-N'-(4-methylsulfonylphenyl)ethane-1,2-diamine
CID 62593739
N-methyl-1-(4-methylsulfonylphenyl)sulfanylpropan-2-amine
CID 64626576
N-(2-methylsulfonylethyl)-2-(4-propan-2-ylphenyl)sulfanylethanamine
CID 62583167
(2R)-1-(4-methylsulfonylphenyl)sulfanylpropan-2-ol
CID 106933378
N-(3-ethoxypropyl)-2-(4-methylsulfonylphenyl)sulfanylpropan-1-amine
CID 63238897

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propan-1-amine (CID 63238895) is 2-methyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propan-1-amine is CC(C)CNCCSc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-methyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propan-1-amine?
The InChIKey is NBVIKFNTYOVBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S2/c1-11(2)10-14-8-9-17-12-4-6-13(7-5-12)18(3,15)16/h4-7,11,14H,8-10H2,1-3H3.
What are the key properties of 2-methyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propan-1-amine?
2-methyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propan-1-amine has a molecular weight of 287.45 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propan-1-amine is sourced from PubChem (CID 63238895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).