CID 175290589

C3H7NO4PS2+ — CID 175290589

IUPAC—
SMILESO=[P+](O)O.SS.c1cocn1
InChIInChI=1S/C3H3NO.HO3P.H2S2/c1-2-5-3-4-1;1-4(2)3;1-2/h1-3H;(H-,1,2,3);1-2H/p+1
InChIKeyGPXSCYFHLNKVPF-UHFFFAOYSA-O
MW216.20 g/mol
LogP1.06
Rot. Bonds

About CID 175290589

CID 175290589 (PubChem CID 175290589) has the molecular formula C3H7NO4PS2+ and a molecular weight of 216.20 g/mol.

Molecular Properties

Compound NameCID 175290589
PubChem CID175290589
Molecular FormulaC3H7NO4PS2+
Molecular Weight216.20 g/mol
Exact Mass215.95
IUPAC Name—
SMILESO=[P+](O)O.SS.c1cocn1
InChIInChI=1S/C3H3NO.HO3P.H2S2/c1-2-5-3-4-1;1-4(2)3;1-2/h1-3H;(H-,1,2,3);1-2H/p+1
InChIKeyGPXSCYFHLNKVPF-UHFFFAOYSA-O
XLogP1.06
TPSA83.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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hydrogen sulfate;hydron;1,3-oxazole
CID 173112516
1,3-oxazole;propanoic acid
CID 130237723
1,3-oxazole;pyridazine
CID 68625307
2-(2-hydroxyethylamino)ethanol;1,3-oxazole
CID 159757400
1,3-oxazole;thiophene
CID 67804347
2-hydroxypropane-1,2,3-tricarboxylic acid;1,3-oxazole
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Frequently Asked Questions

What is the IUPAC name of CID 175290589?
The IUPAC name of CID 175290589 (CID 175290589) is not available.
What is the SMILES notation for CID 175290589?
The canonical SMILES for CID 175290589 is O=[P+](O)O.SS.c1cocn1.
What is the InChIKey of CID 175290589?
The InChIKey is GPXSCYFHLNKVPF-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H3NO.HO3P.H2S2/c1-2-5-3-4-1;1-4(2)3;1-2/h1-3H;(H-,1,2,3);1-2H/p+1.
What are the key properties of CID 175290589?
CID 175290589 has a molecular weight of 216.20 g/mol, XLogP of 1.06, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175290589 is sourced from PubChem (CID 175290589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).