3-amino-3-methylsulfinyliminopropanoic acid

C4H8N2O3S — CID 123165776

IUPAC3-amino-3-methylsulfinyliminopropanoic acid
SMILESCS(=O)N=C(N)CC(=O)O
InChIInChI=1S/C4H8N2O3S/c1-10(9)6-3(5)2-4(7)8/h2H2,1H3,(H2,5,6)(H,7,8)
InChIKeyLRWFQTPWTMRYSL-UHFFFAOYSA-N
MW164.19 g/mol
LogP-0.89
Rot. Bonds3

About 3-amino-3-methylsulfinyliminopropanoic acid

3-amino-3-methylsulfinyliminopropanoic acid (PubChem CID 123165776) has the molecular formula C4H8N2O3S and a molecular weight of 164.19 g/mol. Its IUPAC name is 3-amino-3-methylsulfinyliminopropanoic acid.

Molecular Properties

Compound Name3-amino-3-methylsulfinyliminopropanoic acid
PubChem CID123165776
Molecular FormulaC4H8N2O3S
Molecular Weight164.19 g/mol
Exact Mass164.03
IUPAC Name3-amino-3-methylsulfinyliminopropanoic acid
SMILESCS(=O)N=C(N)CC(=O)O
InChIInChI=1S/C4H8N2O3S/c1-10(9)6-3(5)2-4(7)8/h2H2,1H3,(H2,5,6)(H,7,8)
InChIKeyLRWFQTPWTMRYSL-UHFFFAOYSA-N
XLogP-0.89
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.19
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-amino-3-hydroxyiminopropanoic acid;(3Z)-3-amino-3-hydroxyiminopropanoic acid
CID 158833017
propanamide;propanedioic acid
CID 174420039
3-amino-3-oxopropanoic acid;sulfane
CID 175305648
(3Z)-3-amino-3-[amino(ethyl)hydrazinylidene]propanoic acid
CID 143455863
propanamide;thionyl dichloride
CID 161371403
methanol;propanedioic acid
CID 87156965
3-(1-aminoethylideneamino)-3-oxopropanoic acid
CID 137434238
3-amino-3-oxopropanoic acid;sulfuric acid
CID 71430427
3-oxobutanoic acid;sulfurous acid
CID 88749298
guanidine;methylsulfinylmethane
CID 155669575
hydroxylamine;propanedioic acid;vanadium
CID 174908586
2-(2-amino-2-oxoethyl)sulfinylacetic acid
CID 19373177

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methylsulfinyliminopropanoic acid?
The IUPAC name of 3-amino-3-methylsulfinyliminopropanoic acid (CID 123165776) is 3-amino-3-methylsulfinyliminopropanoic acid.
What is the SMILES notation for 3-amino-3-methylsulfinyliminopropanoic acid?
The canonical SMILES for 3-amino-3-methylsulfinyliminopropanoic acid is CS(=O)N=C(N)CC(=O)O.
What is the InChIKey of 3-amino-3-methylsulfinyliminopropanoic acid?
The InChIKey is LRWFQTPWTMRYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O3S/c1-10(9)6-3(5)2-4(7)8/h2H2,1H3,(H2,5,6)(H,7,8).
What are the key properties of 3-amino-3-methylsulfinyliminopropanoic acid?
3-amino-3-methylsulfinyliminopropanoic acid has a molecular weight of 164.19 g/mol, XLogP of -0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methylsulfinyliminopropanoic acid is sourced from PubChem (CID 123165776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).