sodium;2-aminoethanethiol;dihydrogen phosphate

C2H9NNaO4PS — CID 23687242

IUPACsodium;2-aminoethanethiol;dihydrogen phosphate
SMILESNCCS.O=P([O-])(O)O.[Na+]
InChIInChI=1S/C2H7NS.Na.H3O4P/c3-1-2-4;;1-5(2,3)4/h4H,1-3H2;;(H3,1,2,3,4)/q;+1;/p-1
InChIKeyXQFXBYJBUSOKQZ-UHFFFAOYSA-M
MW197.13 g/mol
LogP-4.68
Rot. Bonds1

About sodium;2-aminoethanethiol;dihydrogen phosphate

sodium;2-aminoethanethiol;dihydrogen phosphate (PubChem CID 23687242) has the molecular formula C2H9NNaO4PS and a molecular weight of 197.13 g/mol. Its IUPAC name is sodium;2-aminoethanethiol;dihydrogen phosphate.

Molecular Properties

Compound Namesodium;2-aminoethanethiol;dihydrogen phosphate
PubChem CID23687242
Molecular FormulaC2H9NNaO4PS
Molecular Weight197.13 g/mol
Exact Mass196.99
IUPAC Namesodium;2-aminoethanethiol;dihydrogen phosphate
SMILESNCCS.O=P([O-])(O)O.[Na+]
InChIInChI=1S/C2H7NS.Na.H3O4P/c3-1-2-4;;1-5(2,3)4/h4H,1-3H2;;(H3,1,2,3,4)/q;+1;/p-1
InChIKeyXQFXBYJBUSOKQZ-UHFFFAOYSA-M
XLogP-4.68
TPSA106.61 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.13
LogP ≤ 5-4.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;2-aminoethanethiol;dihydrogen phosphate?
The IUPAC name of sodium;2-aminoethanethiol;dihydrogen phosphate (CID 23687242) is sodium;2-aminoethanethiol;dihydrogen phosphate.
What is the SMILES notation for sodium;2-aminoethanethiol;dihydrogen phosphate?
The canonical SMILES for sodium;2-aminoethanethiol;dihydrogen phosphate is NCCS.O=P([O-])(O)O.[Na+].
What is the InChIKey of sodium;2-aminoethanethiol;dihydrogen phosphate?
The InChIKey is XQFXBYJBUSOKQZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H7NS.Na.H3O4P/c3-1-2-4;;1-5(2,3)4/h4H,1-3H2;;(H3,1,2,3,4)/q;+1;/p-1.
What are the key properties of sodium;2-aminoethanethiol;dihydrogen phosphate?
sodium;2-aminoethanethiol;dihydrogen phosphate has a molecular weight of 197.13 g/mol, XLogP of -4.68, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-aminoethanethiol;dihydrogen phosphate is sourced from PubChem (CID 23687242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).