2-methoxy-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]ethanamine

C12H19NO3S2 — CID 55174053

IUPAC2-methoxy-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]ethanamine
SMILESCOCCNCCSc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO3S2/c1-16-9-7-13-8-10-17-11-3-5-12(6-4-11)18(2,14)15/h3-6,13H,7-10H2,1-2H3
InChIKeyNRPJKHSRQROUJX-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.42
Rot. Bonds8

About 2-methoxy-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]ethanamine

2-methoxy-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]ethanamine (PubChem CID 55174053) has the molecular formula C12H19NO3S2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-methoxy-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]ethanamine
PubChem CID55174053
Molecular FormulaC12H19NO3S2
Molecular Weight289.42 g/mol
Exact Mass289.08
IUPAC Name2-methoxy-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]ethanamine
SMILESCOCCNCCSc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO3S2/c1-16-9-7-13-8-10-17-11-3-5-12(6-4-11)18(2,14)15/h3-6,13H,7-10H2,1-2H3
InChIKeyNRPJKHSRQROUJX-UHFFFAOYSA-N
XLogP1.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propan-1-amine
CID 63238895
N',N'-dimethyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propane-1,3-diamine
CID 63238894
2-methoxy-N-(2-phenylsulfanylethyl)ethanamine
CID 60721151
N-[(4-methylsulfonylphenyl)methyl]-2-phenylsulfanylethanamine
CID 112732606
N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methoxyethanamine
CID 60719628
methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 62403473
N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylsulfonylphenyl)sulfanylethanamine
CID 63238560
2-(2-methoxyethylamino)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide;hydrochloride
CID 119704976
2-[2-(4-methylsulfonylphenyl)sulfanylethoxy]ethanol
CID 63237785
4-(4-methylsulfonylphenyl)sulfanyl-N-propan-2-ylbutan-1-amine
CID 55174437
2-(3-methoxypropoxy)-N-(2-phenylsulfanylethyl)ethanamine
CID 103178650
2-(2-methoxyethylamino)-N-[(4-methylsulfonylphenyl)methyl]acetamide;hydrochloride
CID 119706515

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]ethanamine?
The IUPAC name of 2-methoxy-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]ethanamine (CID 55174053) is 2-methoxy-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]ethanamine is COCCNCCSc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-methoxy-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]ethanamine?
The InChIKey is NRPJKHSRQROUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S2/c1-16-9-7-13-8-10-17-11-3-5-12(6-4-11)18(2,14)15/h3-6,13H,7-10H2,1-2H3.
What are the key properties of 2-methoxy-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]ethanamine?
2-methoxy-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]ethanamine has a molecular weight of 289.42 g/mol, XLogP of 1.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]ethanamine is sourced from PubChem (CID 55174053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).