(2R)-2-nitroso-3-oxo-3-sulfanylpropanoic acid

C3H3NO4S — CID 141131421

IUPAC(2R)-2-nitroso-3-oxo-3-sulfanylpropanoic acid
SMILESO=N[C@H](C(=O)O)C(=O)S
InChIInChI=1S/C3H3NO4S/c5-2(6)1(4-8)3(7)9/h1H,(H,5,6)(H,7,9)/t1-/m1/s1
InChIKeyVHECJQIKYMVPLQ-PVQJCKRUSA-N
MW149.13 g/mol
LogP-0.34
Rot. Bonds3

About (2R)-2-nitroso-3-oxo-3-sulfanylpropanoic acid

(2R)-2-nitroso-3-oxo-3-sulfanylpropanoic acid (PubChem CID 141131421) has the molecular formula C3H3NO4S and a molecular weight of 149.13 g/mol. Its IUPAC name is (2R)-2-nitroso-3-oxo-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-nitroso-3-oxo-3-sulfanylpropanoic acid
PubChem CID141131421
Molecular FormulaC3H3NO4S
Molecular Weight149.13 g/mol
Exact Mass148.98
IUPAC Name(2R)-2-nitroso-3-oxo-3-sulfanylpropanoic acid
SMILESO=N[C@H](C(=O)O)C(=O)S
InChIInChI=1S/C3H3NO4S/c5-2(6)1(4-8)3(7)9/h1H,(H,5,6)(H,7,9)/t1-/m1/s1
InChIKeyVHECJQIKYMVPLQ-PVQJCKRUSA-N
XLogP-0.34
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.13
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-diazo-4-methyl-2-nitrosopentanoic acid
CID 151624321
carbonothioic O,S-acid
CID 173160462
2-nitrosopent-4-enoic acid
CID 57318320
2,2-dibromoethanethioic S-acid
CID 54274330
3-methyl-2-(methylideneamino)-4-oxobut-3-enethioic S-acid
CID 176539214
2-ethenyl-3-sulfanylpent-4-enoic acid
CID 173405188
(3S)-3-amino-2-methyl-4-oxo-4-sulfanylbutanoic acid
CID 87319713
sodium 2,3-bis(sulfanyl)butanedioic acid
CID 24812346
prop-2-enoic acid;sulfanol
CID 159751366
nitrosomethanediol
CID 142787686
(2R)-2-aminopropanethioic S-acid;oxalic acid
CID 162046267
2,3-bis(sulfanyl)butanedioic acid;but-2-enedioic acid
CID 173029869

Frequently Asked Questions

What is the IUPAC name of (2R)-2-nitroso-3-oxo-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-nitroso-3-oxo-3-sulfanylpropanoic acid (CID 141131421) is (2R)-2-nitroso-3-oxo-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-nitroso-3-oxo-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-nitroso-3-oxo-3-sulfanylpropanoic acid is O=N[C@H](C(=O)O)C(=O)S.
What is the InChIKey of (2R)-2-nitroso-3-oxo-3-sulfanylpropanoic acid?
The InChIKey is VHECJQIKYMVPLQ-PVQJCKRUSA-N. The full InChI is InChI=1S/C3H3NO4S/c5-2(6)1(4-8)3(7)9/h1H,(H,5,6)(H,7,9)/t1-/m1/s1.
What are the key properties of (2R)-2-nitroso-3-oxo-3-sulfanylpropanoic acid?
(2R)-2-nitroso-3-oxo-3-sulfanylpropanoic acid has a molecular weight of 149.13 g/mol, XLogP of -0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-nitroso-3-oxo-3-sulfanylpropanoic acid is sourced from PubChem (CID 141131421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).