3-amino-2-methyl-3-oxopropane-1-sulfinic acid

C4H9NO3S — CID 174845655

IUPAC3-amino-2-methyl-3-oxopropane-1-sulfinic acid
SMILESCC(CS(=O)O)C(N)=O
InChIInChI=1S/C4H9NO3S/c1-3(4(5)6)2-9(7)8/h3H,2H2,1H3,(H2,5,6)(H,7,8)
InChIKeyVMDJLOHIZMJBNP-UHFFFAOYSA-N
MW151.19 g/mol
LogP-0.67
Rot. Bonds3

About 3-amino-2-methyl-3-oxopropane-1-sulfinic acid

3-amino-2-methyl-3-oxopropane-1-sulfinic acid (PubChem CID 174845655) has the molecular formula C4H9NO3S and a molecular weight of 151.19 g/mol. Its IUPAC name is 3-amino-2-methyl-3-oxopropane-1-sulfinic acid.

Molecular Properties

Compound Name3-amino-2-methyl-3-oxopropane-1-sulfinic acid
PubChem CID174845655
Molecular FormulaC4H9NO3S
Molecular Weight151.19 g/mol
Exact Mass151.03
IUPAC Name3-amino-2-methyl-3-oxopropane-1-sulfinic acid
SMILESCC(CS(=O)O)C(N)=O
InChIInChI=1S/C4H9NO3S/c1-3(4(5)6)2-9(7)8/h3H,2H2,1H3,(H2,5,6)(H,7,8)
InChIKeyVMDJLOHIZMJBNP-UHFFFAOYSA-N
XLogP-0.67
TPSA80.39 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 ≤ 5-0.67
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

2-methyl-3-sulfinopropanoic acid
CID 2828757
(2R)-2-methyl-3-sulfinopropanoic acid
CID 7429293
3-amino-2-methylpropane-1-sulfinic acid
CID 55285402
methane;2-methylbutanamide
CID 158835184
2-(2-aminopropylsulfinyl)propanamide
CID 81188607
(2R)-4-hydroxy-2-methylbutanamide
CID 89453282
(2R)-2-methyl-3-methylsulfanylpropanamide
CID 118633949
(2S)-4-amino-2-methylbutanamide
CID 87412339
(2R)-2-methylpentanediamide
CID 90202517
4-bromo-2-methylbutanamide
CID 57350656
5-amino-2-methylhexanamide
CID 71433088
3-amino-2-methylpropanamide;3-amino-2-methylpropanoic acid
CID 161117685

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-3-oxopropane-1-sulfinic acid?
The IUPAC name of 3-amino-2-methyl-3-oxopropane-1-sulfinic acid (CID 174845655) is 3-amino-2-methyl-3-oxopropane-1-sulfinic acid.
What is the SMILES notation for 3-amino-2-methyl-3-oxopropane-1-sulfinic acid?
The canonical SMILES for 3-amino-2-methyl-3-oxopropane-1-sulfinic acid is CC(CS(=O)O)C(N)=O.
What is the InChIKey of 3-amino-2-methyl-3-oxopropane-1-sulfinic acid?
The InChIKey is VMDJLOHIZMJBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO3S/c1-3(4(5)6)2-9(7)8/h3H,2H2,1H3,(H2,5,6)(H,7,8).
What are the key properties of 3-amino-2-methyl-3-oxopropane-1-sulfinic acid?
3-amino-2-methyl-3-oxopropane-1-sulfinic acid has a molecular weight of 151.19 g/mol, XLogP of -0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-3-oxopropane-1-sulfinic acid is sourced from PubChem (CID 174845655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).