2-methoxyethyl-[(1S)-1-(4-methylsulfonylphenyl)ethyl]azanium

C12H20NO3S+ — CID 6991958

IUPAC2-methoxyethyl-[(1S)-1-(4-methylsulfonylphenyl)ethyl]azanium
SMILESCOCC[NH2+][C@@H](C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO3S/c1-10(13-8-9-16-2)11-4-6-12(7-5-11)17(3,14)15/h4-7,10,13H,8-9H2,1-3H3/p+1/t10-/m0/s1
InChIKeyPXCLVBLJRPLSEC-JTQLQIEISA-O
MW258.36 g/mol
LogP0.36
Rot. Bonds6

About 2-methoxyethyl-[(1S)-1-(4-methylsulfonylphenyl)ethyl]azanium

2-methoxyethyl-[(1S)-1-(4-methylsulfonylphenyl)ethyl]azanium (PubChem CID 6991958) has the molecular formula C12H20NO3S+ and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-methoxyethyl-[(1S)-1-(4-methylsulfonylphenyl)ethyl]azanium.

Molecular Properties

Compound Name2-methoxyethyl-[(1S)-1-(4-methylsulfonylphenyl)ethyl]azanium
PubChem CID6991958
Molecular FormulaC12H20NO3S+
Molecular Weight258.36 g/mol
Exact Mass258.12
IUPAC Name2-methoxyethyl-[(1S)-1-(4-methylsulfonylphenyl)ethyl]azanium
SMILESCOCC[NH2+][C@@H](C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO3S/c1-10(13-8-9-16-2)11-4-6-12(7-5-11)17(3,14)15/h4-7,10,13H,8-9H2,1-3H3/p+1/t10-/m0/s1
InChIKeyPXCLVBLJRPLSEC-JTQLQIEISA-O
XLogP0.36
TPSA59.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N,2-dimethyl-1-(4-methylsulfonylphenyl)butan-1-amine
CID 105044402
3-amino-4-methoxy-1-(4-methylsulfonylphenyl)butan-1-ol
CID 112629926
2-(2-methoxyethylamino)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide;hydrochloride
CID 119704976
1-(4-methylsulfonylphenyl)ethanethiol
CID 43124121
(1S)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine
CID 171217927
ethane;(1S)-1-(4-methylsulfonylphenyl)ethanol
CID 143418064
2,2-dimethoxy-N-[1-(4-methylsulfonylphenyl)ethyl]ethanamine
CID 60817783
(1R)-2-methyl-1-(4-methylsulfonylphenyl)butan-1-amine;hydrochloride
CID 171198410
ethane;1-(2-methoxyethylsulfonyl)-4-propan-2-ylbenzene
CID 145380405
N-(2-methoxyethoxy)-4-methylsulfonylbenzenesulfonamide
CID 82715379
4-(methoxymethyl)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 26957780
2-methoxy-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]ethanamine
CID 55174053

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl-[(1S)-1-(4-methylsulfonylphenyl)ethyl]azanium?
The IUPAC name of 2-methoxyethyl-[(1S)-1-(4-methylsulfonylphenyl)ethyl]azanium (CID 6991958) is 2-methoxyethyl-[(1S)-1-(4-methylsulfonylphenyl)ethyl]azanium.
What is the SMILES notation for 2-methoxyethyl-[(1S)-1-(4-methylsulfonylphenyl)ethyl]azanium?
The canonical SMILES for 2-methoxyethyl-[(1S)-1-(4-methylsulfonylphenyl)ethyl]azanium is COCC[NH2+][C@@H](C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-methoxyethyl-[(1S)-1-(4-methylsulfonylphenyl)ethyl]azanium?
The InChIKey is PXCLVBLJRPLSEC-JTQLQIEISA-O. The full InChI is InChI=1S/C12H19NO3S/c1-10(13-8-9-16-2)11-4-6-12(7-5-11)17(3,14)15/h4-7,10,13H,8-9H2,1-3H3/p+1/t10-/m0/s1.
What are the key properties of 2-methoxyethyl-[(1S)-1-(4-methylsulfonylphenyl)ethyl]azanium?
2-methoxyethyl-[(1S)-1-(4-methylsulfonylphenyl)ethyl]azanium has a molecular weight of 258.36 g/mol, XLogP of 0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl-[(1S)-1-(4-methylsulfonylphenyl)ethyl]azanium is sourced from PubChem (CID 6991958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).