2-[2-(methylamino)ethoxy]ethanesulfinate

C5H12NO3S- — CID 134379133

IUPAC2-[2-(methylamino)ethoxy]ethanesulfinate
SMILESCNCCOCCS(=O)[O-]
InChIInChI=1S/C5H13NO3S/c1-6-2-3-9-4-5-10(7)8/h6H,2-5H2,1H3,(H,7,8)/p-1
InChIKeyNRQQDNQPGJGQHD-UHFFFAOYSA-M
MW166.22 g/mol
LogP-0.90
Rot. Bonds6

About 2-[2-(methylamino)ethoxy]ethanesulfinate

2-[2-(methylamino)ethoxy]ethanesulfinate (PubChem CID 134379133) has the molecular formula C5H12NO3S- and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-[2-(methylamino)ethoxy]ethanesulfinate.

Molecular Properties

Compound Name2-[2-(methylamino)ethoxy]ethanesulfinate
PubChem CID134379133
Molecular FormulaC5H12NO3S-
Molecular Weight166.22 g/mol
Exact Mass166.05
IUPAC Name2-[2-(methylamino)ethoxy]ethanesulfinate
SMILESCNCCOCCS(=O)[O-]
InChIInChI=1S/C5H13NO3S/c1-6-2-3-9-4-5-10(7)8/h6H,2-5H2,1H3,(H,7,8)/p-1
InChIKeyNRQQDNQPGJGQHD-UHFFFAOYSA-M
XLogP-0.90
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(methylamino)ethoxy]ethanesulfinic acid
CID 134379134
N-methyl-2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 146243407
ethene;N-methyl-2-[2-(methylamino)ethoxy]ethanamine
CID 158445143
2-(2-methylpropoxy)ethanesulfinate
CID 174965420
2-(2-methoxyethoxymethoxy)ethanesulfinate
CID 57218181
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylethanamine
CID 146502176
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylethanamine
CID 86705991
2-[2-(2-methoxyethoxy)ethoxy]-N-methylethanamine;1-methoxy-2-(2-methoxyethoxy)ethane
CID 168897586
N-methyl-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 129308437
2-[2-(methylamino)ethoxy]ethyl N-methylcarbamate
CID 87799923
2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl N-methylcarbamate
CID 142392004
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanal
CID 145435331

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylamino)ethoxy]ethanesulfinate?
The IUPAC name of 2-[2-(methylamino)ethoxy]ethanesulfinate (CID 134379133) is 2-[2-(methylamino)ethoxy]ethanesulfinate.
What is the SMILES notation for 2-[2-(methylamino)ethoxy]ethanesulfinate?
The canonical SMILES for 2-[2-(methylamino)ethoxy]ethanesulfinate is CNCCOCCS(=O)[O-].
What is the InChIKey of 2-[2-(methylamino)ethoxy]ethanesulfinate?
The InChIKey is NRQQDNQPGJGQHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H13NO3S/c1-6-2-3-9-4-5-10(7)8/h6H,2-5H2,1H3,(H,7,8)/p-1.
What are the key properties of 2-[2-(methylamino)ethoxy]ethanesulfinate?
2-[2-(methylamino)ethoxy]ethanesulfinate has a molecular weight of 166.22 g/mol, XLogP of -0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylamino)ethoxy]ethanesulfinate is sourced from PubChem (CID 134379133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).