sodium 3-oxidoperoxysulfanylpropan-1-amine

C3H8NNaO3S — CID 58931860

IUPACsodium 3-oxidoperoxysulfanylpropan-1-amine
SMILESNCCCSOO[O-].[Na+]
InChIInChI=1S/C3H9NO3S.Na/c4-2-1-3-8-7-6-5;/h5H,1-4H2;/q;+1/p-1
InChIKeySRUAAQSMOZOMNV-UHFFFAOYSA-M
MW161.16 g/mol
LogP-3.79
Rot. Bonds5

About sodium 3-oxidoperoxysulfanylpropan-1-amine

sodium 3-oxidoperoxysulfanylpropan-1-amine (PubChem CID 58931860) has the molecular formula C3H8NNaO3S and a molecular weight of 161.16 g/mol. Its IUPAC name is sodium 3-oxidoperoxysulfanylpropan-1-amine.

Molecular Properties

Compound Namesodium 3-oxidoperoxysulfanylpropan-1-amine
PubChem CID58931860
Molecular FormulaC3H8NNaO3S
Molecular Weight161.16 g/mol
Exact Mass161.01
IUPAC Namesodium 3-oxidoperoxysulfanylpropan-1-amine
SMILESNCCCSOO[O-].[Na+]
InChIInChI=1S/C3H9NO3S.Na/c4-2-1-3-8-7-6-5;/h5H,1-4H2;/q;+1/p-1
InChIKeySRUAAQSMOZOMNV-UHFFFAOYSA-M
XLogP-3.79
TPSA67.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 5-3.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-oxidoperoxysulfanylpropan-1-amine?
The IUPAC name of sodium 3-oxidoperoxysulfanylpropan-1-amine (CID 58931860) is sodium 3-oxidoperoxysulfanylpropan-1-amine.
What is the SMILES notation for sodium 3-oxidoperoxysulfanylpropan-1-amine?
The canonical SMILES for sodium 3-oxidoperoxysulfanylpropan-1-amine is NCCCSOO[O-].[Na+].
What is the InChIKey of sodium 3-oxidoperoxysulfanylpropan-1-amine?
The InChIKey is SRUAAQSMOZOMNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H9NO3S.Na/c4-2-1-3-8-7-6-5;/h5H,1-4H2;/q;+1/p-1.
What are the key properties of sodium 3-oxidoperoxysulfanylpropan-1-amine?
sodium 3-oxidoperoxysulfanylpropan-1-amine has a molecular weight of 161.16 g/mol, XLogP of -3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-oxidoperoxysulfanylpropan-1-amine is sourced from PubChem (CID 58931860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).