sodium;thiocyanate;dihydrate

CH4NNaO2S — CID 23673205

IUPACsodium;thiocyanate;dihydrate
SMILESN#C[S-].O.O.[Na+]
InChIInChI=1S/CHNS.Na.2H2O/c2-1-3;;;/h3H;;2*1H2/q;+1;;/p-1
InChIKeyHPEOKFVOVDNCFD-UHFFFAOYSA-M
MW117.11 g/mol
LogP-4.63
Rot. Bonds

About sodium;thiocyanate;dihydrate

sodium;thiocyanate;dihydrate (PubChem CID 23673205) has the molecular formula CH4NNaO2S and a molecular weight of 117.11 g/mol. Its IUPAC name is sodium;thiocyanate;dihydrate.

Molecular Properties

Compound Namesodium;thiocyanate;dihydrate
PubChem CID23673205
Molecular FormulaCH4NNaO2S
Molecular Weight117.11 g/mol
Exact Mass116.99
IUPAC Namesodium;thiocyanate;dihydrate
SMILESN#C[S-].O.O.[Na+]
InChIInChI=1S/CHNS.Na.2H2O/c2-1-3;;;/h3H;;2*1H2/q;+1;;/p-1
InChIKeyHPEOKFVOVDNCFD-UHFFFAOYSA-M
XLogP-4.63
TPSA86.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.11
LogP ≤ 5-4.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

Sodium;hydride;thiocyanic acid;dihydrate
CID 173146207
Thiocyanate trihydrate
CID 20042695

Frequently Asked Questions

What is the IUPAC name of sodium;thiocyanate;dihydrate?
The IUPAC name of sodium;thiocyanate;dihydrate (CID 23673205) is sodium;thiocyanate;dihydrate.
What is the SMILES notation for sodium;thiocyanate;dihydrate?
The canonical SMILES for sodium;thiocyanate;dihydrate is N#C[S-].O.O.[Na+].
What is the InChIKey of sodium;thiocyanate;dihydrate?
The InChIKey is HPEOKFVOVDNCFD-UHFFFAOYSA-M. The full InChI is InChI=1S/CHNS.Na.2H2O/c2-1-3;;;/h3H;;2*1H2/q;+1;;/p-1.
What are the key properties of sodium;thiocyanate;dihydrate?
sodium;thiocyanate;dihydrate has a molecular weight of 117.11 g/mol, XLogP of -4.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;thiocyanate;dihydrate is sourced from PubChem (CID 23673205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).