2-amino-2-sulfanylpropanoic acid

C3H7NO2S — CID 22715625

IUPAC2-amino-2-sulfanylpropanoic acid
SMILESCC(N)(S)C(=O)O
InChIInChI=1S/C3H7NO2S/c1-3(4,7)2(5)6/h7H,4H2,1H3,(H,5,6)
InChIKeyKQBWMNSIGFMUBH-UHFFFAOYSA-N
MW121.16 g/mol
LogP-0.32
Rot. Bonds1

About 2-amino-2-sulfanylpropanoic acid

2-amino-2-sulfanylpropanoic acid (PubChem CID 22715625) has the molecular formula C3H7NO2S and a molecular weight of 121.16 g/mol. Its IUPAC name is 2-amino-2-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-2-sulfanylpropanoic acid
PubChem CID22715625
Molecular FormulaC3H7NO2S
Molecular Weight121.16 g/mol
Exact Mass121.02
IUPAC Name2-amino-2-sulfanylpropanoic acid
SMILESCC(N)(S)C(=O)O
InChIInChI=1S/C3H7NO2S/c1-3(4,7)2(5)6/h7H,4H2,1H3,(H,5,6)
InChIKeyKQBWMNSIGFMUBH-UHFFFAOYSA-N
XLogP-0.32
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.16
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

acetic acid;2-methyl-2-sulfanylpropanoic acid
CID 175079730
2-amino-2-sulfanylbutanoic acid
CID 18369133
3,3,3-triamino-2,2-dimethylpropanoic acid
CID 87392414
2,2-dimethylpropanoic acid
CID 87781698
1-amino-1-sulfanylethanol
CID 87381402
(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;manganese
CID 175737812
tetrakis((2S)-2-amino-3-methyl-3-sulfanylbutanoic acid);sulfane
CID 173050737
2-amino-2,3,3-trimethylbutanoic acid;dihydrochloride
CID 140576476
2-methylpropan-2-amine;2,2,2-trifluoroacetic acid;hydroiodide
CID 173177783
carbonochloridic acid;2-methylpropane-2-thiol
CID 21421000
bis((2R)-2-amino-3-methyl-3-sulfanylbutanoic acid);mercury;sulfane
CID 173462825
2-amino-3-ethyl-2,4-dimethyl-4-sulfanylpentanoic acid
CID 123718615

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-sulfanylpropanoic acid?
The IUPAC name of 2-amino-2-sulfanylpropanoic acid (CID 22715625) is 2-amino-2-sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-2-sulfanylpropanoic acid?
The canonical SMILES for 2-amino-2-sulfanylpropanoic acid is CC(N)(S)C(=O)O.
What is the InChIKey of 2-amino-2-sulfanylpropanoic acid?
The InChIKey is KQBWMNSIGFMUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO2S/c1-3(4,7)2(5)6/h7H,4H2,1H3,(H,5,6).
What are the key properties of 2-amino-2-sulfanylpropanoic acid?
2-amino-2-sulfanylpropanoic acid has a molecular weight of 121.16 g/mol, XLogP of -0.32, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-sulfanylpropanoic acid is sourced from PubChem (CID 22715625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).