(2S)-3-hydroxy-3-oxo-2-(tritioamino)propane-1-sulfinate

C3H6NO4S- — CID 59095989

IUPAC(2S)-3-hydroxy-3-oxo-2-(tritioamino)propane-1-sulfinate
SMILES[3H]N[C@H](CS(=O)[O-])C(=O)O
InChIInChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/p-1/t2-/m1/s1/i/hT
InChIKeyADVPTQAUNPRNPO-TYBODNTNSA-M
MW154.16 g/mol
LogP-1.72
Rot. Bonds4

About (2S)-3-hydroxy-3-oxo-2-(tritioamino)propane-1-sulfinate

(2S)-3-hydroxy-3-oxo-2-(tritioamino)propane-1-sulfinate (PubChem CID 59095989) has the molecular formula C3H6NO4S- and a molecular weight of 154.16 g/mol. Its IUPAC name is (2S)-3-hydroxy-3-oxo-2-(tritioamino)propane-1-sulfinate.

Molecular Properties

Compound Name(2S)-3-hydroxy-3-oxo-2-(tritioamino)propane-1-sulfinate
PubChem CID59095989
Molecular FormulaC3H6NO4S-
Molecular Weight154.16 g/mol
Exact Mass154.01
IUPAC Name(2S)-3-hydroxy-3-oxo-2-(tritioamino)propane-1-sulfinate
SMILES[3H]N[C@H](CS(=O)[O-])C(=O)O
InChIInChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/p-1/t2-/m1/s1/i/hT
InChIKeyADVPTQAUNPRNPO-TYBODNTNSA-M
XLogP-1.72
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 5-1.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-3-oxo-2-(tritioamino)propane-1-sulfinate
CID 59095994
(4S)-4-amino-5-hydroxy-5-oxopentane-1-sulfinate
CID 174658815
2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropane-1-sulfinate
CID 57301347
2-amino-3-(2-hydroxyethylsulfinyl)propanoic acid
CID 74324904
(2S)-2-amino-1-hydroxy-1-oxo-4-(sulfinatoamino)butane
CID 174440581
trisodium;tris((2S)-2-amino-3-hydroxypropanoic acid);borate
CID 173145098
calcium;2-aminobutanedioic acid;carbonate
CID 174334285
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
CID 131864134
CID 131864134
tris(2-aminobutanedioic acid);iron(3+)
CID 10456673
(2S)-2-aminobutanedioic acid;molybdenum
CID 174753178
2-(15N)azanyl(113C)butanedioic acid;hydrochloride
CID 171689483

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-3-oxo-2-(tritioamino)propane-1-sulfinate?
The IUPAC name of (2S)-3-hydroxy-3-oxo-2-(tritioamino)propane-1-sulfinate (CID 59095989) is (2S)-3-hydroxy-3-oxo-2-(tritioamino)propane-1-sulfinate.
What is the SMILES notation for (2S)-3-hydroxy-3-oxo-2-(tritioamino)propane-1-sulfinate?
The canonical SMILES for (2S)-3-hydroxy-3-oxo-2-(tritioamino)propane-1-sulfinate is [3H]N[C@H](CS(=O)[O-])C(=O)O.
What is the InChIKey of (2S)-3-hydroxy-3-oxo-2-(tritioamino)propane-1-sulfinate?
The InChIKey is ADVPTQAUNPRNPO-TYBODNTNSA-M. The full InChI is InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/p-1/t2-/m1/s1/i/hT.
What are the key properties of (2S)-3-hydroxy-3-oxo-2-(tritioamino)propane-1-sulfinate?
(2S)-3-hydroxy-3-oxo-2-(tritioamino)propane-1-sulfinate has a molecular weight of 154.16 g/mol, XLogP of -1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-3-oxo-2-(tritioamino)propane-1-sulfinate is sourced from PubChem (CID 59095989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).