(2S)-2-(2-oxohydrazinyl)-3-sulfanylpropanoic acid;thionitrous S-acid

C3H7N3O4S2 — CID 87687859

IUPAC(2S)-2-(2-oxohydrazinyl)-3-sulfanylpropanoic acid;thionitrous S-acid
SMILESO=NN[C@H](CS)C(=O)O.O=NS
InChIInChI=1S/C3H6N2O3S.HNOS/c6-3(7)2(1-9)4-5-8;2-1-3/h2,9H,1H2,(H,4,8)(H,6,7);(H,2,3)/t2-;/m1./s1
InChIKeyHVRKMDOEABJCFZ-HSHFZTNMSA-N
MW213.24 g/mol
LogP0.24
Rot. Bonds4

About (2S)-2-(2-oxohydrazinyl)-3-sulfanylpropanoic acid;thionitrous S-acid

(2S)-2-(2-oxohydrazinyl)-3-sulfanylpropanoic acid;thionitrous S-acid (PubChem CID 87687859) has the molecular formula C3H7N3O4S2 and a molecular weight of 213.24 g/mol. Its IUPAC name is (2S)-2-(2-oxohydrazinyl)-3-sulfanylpropanoic acid;thionitrous S-acid.

Molecular Properties

Compound Name(2S)-2-(2-oxohydrazinyl)-3-sulfanylpropanoic acid;thionitrous S-acid
PubChem CID87687859
Molecular FormulaC3H7N3O4S2
Molecular Weight213.24 g/mol
Exact Mass212.99
IUPAC Name(2S)-2-(2-oxohydrazinyl)-3-sulfanylpropanoic acid;thionitrous S-acid
SMILESO=NN[C@H](CS)C(=O)O.O=NS
InChIInChI=1S/C3H6N2O3S.HNOS/c6-3(7)2(1-9)4-5-8;2-1-3/h2,9H,1H2,(H,4,8)(H,6,7);(H,2,3)/t2-;/m1./s1
InChIKeyHVRKMDOEABJCFZ-HSHFZTNMSA-N
XLogP0.24
TPSA108.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2-oxohydrazinyl)-3-sulfanylpropanoic acid
CID 21157216
2-[[2-(2-oxohydrazinyl)-3-sulfanylpropanoyl]amino]acetic acid
CID 87279999
2-[[(2R)-2-(2-oxohydrazinyl)-3-sulfanylpropanoyl]amino]acetic acid
CID 87280001
2-(2-diazohydrazinyl)-3-sulfanylpropanoic acid
CID 134588885
(2R)-2-(silylamino)-3-sulfanylpropanoic acid
CID 175735722
(2R)-2-(iodoamino)-3-sulfanylpropanoic acid
CID 142742192
(2R)-2-[[[(1R)-1-carboxy-2-sulfanylethyl]amino]oxyamino]-3-sulfanylpropanoic acid
CID 166514845
(2R)-2-[[[(1R)-1-carboxy-2-sulfanylethyl]amino]sulfanyloxysulfanylamino]-3-sulfanylpropanoic acid
CID 91020813
2-(2-oxohydrazinyl)-5-phosphonopentanoic acid
CID 137407867
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
2-[[(1-carboxy-2-sulfanylethyl)amino]methyl]propanedioic acid
CID 87237898
(2R)-2-(boronoamino)-3-sulfanylpropanoic acid
CID 140750018

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-oxohydrazinyl)-3-sulfanylpropanoic acid;thionitrous S-acid?
The IUPAC name of (2S)-2-(2-oxohydrazinyl)-3-sulfanylpropanoic acid;thionitrous S-acid (CID 87687859) is (2S)-2-(2-oxohydrazinyl)-3-sulfanylpropanoic acid;thionitrous S-acid.
What is the SMILES notation for (2S)-2-(2-oxohydrazinyl)-3-sulfanylpropanoic acid;thionitrous S-acid?
The canonical SMILES for (2S)-2-(2-oxohydrazinyl)-3-sulfanylpropanoic acid;thionitrous S-acid is O=NN[C@H](CS)C(=O)O.O=NS.
What is the InChIKey of (2S)-2-(2-oxohydrazinyl)-3-sulfanylpropanoic acid;thionitrous S-acid?
The InChIKey is HVRKMDOEABJCFZ-HSHFZTNMSA-N. The full InChI is InChI=1S/C3H6N2O3S.HNOS/c6-3(7)2(1-9)4-5-8;2-1-3/h2,9H,1H2,(H,4,8)(H,6,7);(H,2,3)/t2-;/m1./s1.
What are the key properties of (2S)-2-(2-oxohydrazinyl)-3-sulfanylpropanoic acid;thionitrous S-acid?
(2S)-2-(2-oxohydrazinyl)-3-sulfanylpropanoic acid;thionitrous S-acid has a molecular weight of 213.24 g/mol, XLogP of 0.24, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-oxohydrazinyl)-3-sulfanylpropanoic acid;thionitrous S-acid is sourced from PubChem (CID 87687859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).