2-[2-hydroxyethyl(methyl)amino]-2-oxoethanesulfinate

C5H10NO4S- — CID 174647403

IUPAC2-[2-hydroxyethyl(methyl)amino]-2-oxoethanesulfinate
SMILESCN(CCO)C(=O)CS(=O)[O-]
InChIInChI=1S/C5H11NO4S/c1-6(2-3-7)5(8)4-11(9)10/h7H,2-4H2,1H3,(H,9,10)/p-1
InChIKeyVFTWAQWOQRAJHY-UHFFFAOYSA-M
MW180.20 g/mol
LogP-1.68
Rot. Bonds4

About 2-[2-hydroxyethyl(methyl)amino]-2-oxoethanesulfinate

2-[2-hydroxyethyl(methyl)amino]-2-oxoethanesulfinate (PubChem CID 174647403) has the molecular formula C5H10NO4S- and a molecular weight of 180.20 g/mol. Its IUPAC name is 2-[2-hydroxyethyl(methyl)amino]-2-oxoethanesulfinate.

Molecular Properties

Compound Name2-[2-hydroxyethyl(methyl)amino]-2-oxoethanesulfinate
PubChem CID174647403
Molecular FormulaC5H10NO4S-
Molecular Weight180.20 g/mol
Exact Mass180.03
IUPAC Name2-[2-hydroxyethyl(methyl)amino]-2-oxoethanesulfinate
SMILESCN(CCO)C(=O)CS(=O)[O-]
InChIInChI=1S/C5H11NO4S/c1-6(2-3-7)5(8)4-11(9)10/h7H,2-4H2,1H3,(H,9,10)/p-1
InChIKeyVFTWAQWOQRAJHY-UHFFFAOYSA-M
XLogP-1.68
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 5-1.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-(2-hydroxyethyl)-N-methylpropanamide
CID 143051262
N-(2-hydroxyethyl)-N-methyl-3-oxobutanamide
CID 15211329
N-butyl-2-(3-hydroxypropylsulfinyl)-N-methylacetamide
CID 123120146
N-(2-hydroxyethyl)-N-methyl-2-[methyl(methylsulfonyl)amino]acetamide
CID 90253117
N-(2-hydroxyethyl)-2-(4-hydroxyphenyl)-N-methylacetamide
CID 60681963
N-butyl-2-(2,3-dihydroxypropylsulfinyl)-N-methylacetamide
CID 123117550
N-(2-hydroxyethyl)-N,3,4,4-tetramethylpentanamide
CID 63834183
1-hydroxy-2-[2-hydroxyethyl(sulfinato)amino]ethane
CID 21327705
N-(2-hydroxyethyl)-N-methylmethanesulfinamide
CID 130979316
methyl N-(2-hydroxyethyl)-N-methylcarbamate
CID 568300
2-amino-N-(2-hydroxyethyl)-N-methylpropanamide
CID 56831806
tert-butyl 4-[2-hydroxyethyl(methyl)amino]-4-oxobutanoate
CID 106707073

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl(methyl)amino]-2-oxoethanesulfinate?
The IUPAC name of 2-[2-hydroxyethyl(methyl)amino]-2-oxoethanesulfinate (CID 174647403) is 2-[2-hydroxyethyl(methyl)amino]-2-oxoethanesulfinate.
What is the SMILES notation for 2-[2-hydroxyethyl(methyl)amino]-2-oxoethanesulfinate?
The canonical SMILES for 2-[2-hydroxyethyl(methyl)amino]-2-oxoethanesulfinate is CN(CCO)C(=O)CS(=O)[O-].
What is the InChIKey of 2-[2-hydroxyethyl(methyl)amino]-2-oxoethanesulfinate?
The InChIKey is VFTWAQWOQRAJHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H11NO4S/c1-6(2-3-7)5(8)4-11(9)10/h7H,2-4H2,1H3,(H,9,10)/p-1.
What are the key properties of 2-[2-hydroxyethyl(methyl)amino]-2-oxoethanesulfinate?
2-[2-hydroxyethyl(methyl)amino]-2-oxoethanesulfinate has a molecular weight of 180.20 g/mol, XLogP of -1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl(methyl)amino]-2-oxoethanesulfinate is sourced from PubChem (CID 174647403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).