azane;2-sulfanylacetic acid;sulfooxy hydrogen sulfate

C2H12N2O10S3 — CID 174592442

IUPACazane;2-sulfanylacetic acid;sulfooxy hydrogen sulfate
SMILESN.N.O=C(O)CS.O=S(=O)(O)OOS(=O)(=O)O
InChIInChI=1S/C2H4O2S.2H3N.H2O8S2/c3-2(4)1-5;;;1-9(2,3)7-8-10(4,5)6/h5H,1H2,(H,3,4);2*1H3;(H,1,2,3)(H,4,5,6)
InChIKeyPUCWLLIXLNEDRA-UHFFFAOYSA-N
MW320.32 g/mol
LogP-1.13
Rot. Bonds4

About azane;2-sulfanylacetic acid;sulfooxy hydrogen sulfate

azane;2-sulfanylacetic acid;sulfooxy hydrogen sulfate (PubChem CID 174592442) has the molecular formula C2H12N2O10S3 and a molecular weight of 320.32 g/mol. Its IUPAC name is azane;2-sulfanylacetic acid;sulfooxy hydrogen sulfate.

Molecular Properties

Compound Nameazane;2-sulfanylacetic acid;sulfooxy hydrogen sulfate
PubChem CID174592442
Molecular FormulaC2H12N2O10S3
Molecular Weight320.32 g/mol
Exact Mass319.97
IUPAC Nameazane;2-sulfanylacetic acid;sulfooxy hydrogen sulfate
SMILESN.N.O=C(O)CS.O=S(=O)(O)OOS(=O)(=O)O
InChIInChI=1S/C2H4O2S.2H3N.H2O8S2/c3-2(4)1-5;;;1-9(2,3)7-8-10(4,5)6/h5H,1H2,(H,3,4);2*1H3;(H,1,2,3)(H,4,5,6)
InChIKeyPUCWLLIXLNEDRA-UHFFFAOYSA-N
XLogP-1.13
TPSA234.50 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.32
LogP ≤ 5-1.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-sulfanylacetic acid;sulfurothioic O-acid
CID 118364595
azane;sulfooxy hydrogen sulfate;hydrochloride
CID 173178909
sulfooxy hydrogen sulfate
CID 24413
manganese;2-sulfanylacetic acid
CID 175094975
cobalt;2-sulfanylacetic acid
CID 88801503
CID 57473469
CID 57473469
2-sulfanylacetic acid;hydrochloride
CID 87316601
sulfooxy hydrogen sulfate;hydrobromide
CID 172791848
azane;prop-2-enoic acid;sulfooxy hydrogen sulfate
CID 175090513
ethane-1,2-dithiol;bis(2-sulfanylacetic acid)
CID 19352306
sodium;sulfooxy hydrogen sulfate;hydroxide
CID 159457891
strontium;hydride;2-sulfanylacetic acid
CID 173001383

Frequently Asked Questions

What is the IUPAC name of azane;2-sulfanylacetic acid;sulfooxy hydrogen sulfate?
The IUPAC name of azane;2-sulfanylacetic acid;sulfooxy hydrogen sulfate (CID 174592442) is azane;2-sulfanylacetic acid;sulfooxy hydrogen sulfate.
What is the SMILES notation for azane;2-sulfanylacetic acid;sulfooxy hydrogen sulfate?
The canonical SMILES for azane;2-sulfanylacetic acid;sulfooxy hydrogen sulfate is N.N.O=C(O)CS.O=S(=O)(O)OOS(=O)(=O)O.
What is the InChIKey of azane;2-sulfanylacetic acid;sulfooxy hydrogen sulfate?
The InChIKey is PUCWLLIXLNEDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O2S.2H3N.H2O8S2/c3-2(4)1-5;;;1-9(2,3)7-8-10(4,5)6/h5H,1H2,(H,3,4);2*1H3;(H,1,2,3)(H,4,5,6).
What are the key properties of azane;2-sulfanylacetic acid;sulfooxy hydrogen sulfate?
azane;2-sulfanylacetic acid;sulfooxy hydrogen sulfate has a molecular weight of 320.32 g/mol, XLogP of -1.13, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-sulfanylacetic acid;sulfooxy hydrogen sulfate is sourced from PubChem (CID 174592442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).