2-acetamidoethanesulfinic acid

C4H9NO3S — CID 20655725

IUPAC2-acetamidoethanesulfinic acid
SMILESCC(=O)NCCS(=O)O
InChIInChI=1S/C4H9NO3S/c1-4(6)5-2-3-9(7)8/h2-3H2,1H3,(H,5,6)(H,7,8)
InChIKeyKTGAFVQLLJNUSX-UHFFFAOYSA-N
MW151.19 g/mol
LogP-0.66
Rot. Bonds3

About 2-acetamidoethanesulfinic acid

2-acetamidoethanesulfinic acid (PubChem CID 20655725) has the molecular formula C4H9NO3S and a molecular weight of 151.19 g/mol. Its IUPAC name is 2-acetamidoethanesulfinic acid.

Molecular Properties

Compound Name2-acetamidoethanesulfinic acid
PubChem CID20655725
Molecular FormulaC4H9NO3S
Molecular Weight151.19 g/mol
Exact Mass151.03
IUPAC Name2-acetamidoethanesulfinic acid
SMILESCC(=O)NCCS(=O)O
InChIInChI=1S/C4H9NO3S/c1-4(6)5-2-3-9(7)8/h2-3H2,1H3,(H,5,6)(H,7,8)
InChIKeyKTGAFVQLLJNUSX-UHFFFAOYSA-N
XLogP-0.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.19
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Acamprosate
CID 71158
N-Acetyltaurine
CID 159864
Magnesium N-acetyl taurate
CID 158655510
Sodium 4-(2-acetamidoethyldithio)butanesulfinate
CID 23662353
3-Acetamidopropane-1-sulfonate
CID 3636249
N-(3-sulfamoylpropyl)acetamide
CID 20459379
N-(2-sulfamoylethyl)acetamide
CID 21989478
N-propanoyltaurine
CID 172407762
Pivaloyltaurine
CID 194447
2-Acetamidoethanesulfonate
CID 20521519
4-(2-Acetamidoethyldithio)butanesulfinate
CID 29533
N-[2-(Methylsulfinyl)ethyl]acetamide
CID 784953

Frequently Asked Questions

What is the IUPAC name of 2-acetamidoethanesulfinic acid?
The IUPAC name of 2-acetamidoethanesulfinic acid (CID 20655725) is 2-acetamidoethanesulfinic acid.
What is the SMILES notation for 2-acetamidoethanesulfinic acid?
The canonical SMILES for 2-acetamidoethanesulfinic acid is CC(=O)NCCS(=O)O.
What is the InChIKey of 2-acetamidoethanesulfinic acid?
The InChIKey is KTGAFVQLLJNUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO3S/c1-4(6)5-2-3-9(7)8/h2-3H2,1H3,(H,5,6)(H,7,8).
What are the key properties of 2-acetamidoethanesulfinic acid?
2-acetamidoethanesulfinic acid has a molecular weight of 151.19 g/mol, XLogP of -0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoethanesulfinic acid is sourced from PubChem (CID 20655725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).