pyrrolidin-1-ium thiocyanate

C5H10N2S — CID 87244704

IUPACpyrrolidin-1-ium thiocyanate
SMILESC1CC[NH2+]C1.N#C[S-]
InChIInChI=1S/C4H9N.CHNS/c1-2-4-5-3-1;2-1-3/h5H,1-4H2;3H
InChIKeyVMCILKDFHULBFC-UHFFFAOYSA-N
MW130.22 g/mol
LogP-0.64
Rot. Bonds

About pyrrolidin-1-ium thiocyanate

pyrrolidin-1-ium thiocyanate (PubChem CID 87244704) has the molecular formula C5H10N2S and a molecular weight of 130.22 g/mol. Its IUPAC name is pyrrolidin-1-ium thiocyanate.

Molecular Properties

Compound Namepyrrolidin-1-ium thiocyanate
PubChem CID87244704
Molecular FormulaC5H10N2S
Molecular Weight130.22 g/mol
Exact Mass130.06
IUPAC Namepyrrolidin-1-ium thiocyanate
SMILESC1CC[NH2+]C1.N#C[S-]
InChIInChI=1S/C4H9N.CHNS/c1-2-4-5-3-1;2-1-3/h5H,1-4H2;3H
InChIKeyVMCILKDFHULBFC-UHFFFAOYSA-N
XLogP-0.64
TPSA40.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.22
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-ium thiocyanate?
The IUPAC name of pyrrolidin-1-ium thiocyanate (CID 87244704) is pyrrolidin-1-ium thiocyanate.
What is the SMILES notation for pyrrolidin-1-ium thiocyanate?
The canonical SMILES for pyrrolidin-1-ium thiocyanate is C1CC[NH2+]C1.N#C[S-].
What is the InChIKey of pyrrolidin-1-ium thiocyanate?
The InChIKey is VMCILKDFHULBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N.CHNS/c1-2-4-5-3-1;2-1-3/h5H,1-4H2;3H.
What are the key properties of pyrrolidin-1-ium thiocyanate?
pyrrolidin-1-ium thiocyanate has a molecular weight of 130.22 g/mol, XLogP of -0.64, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-ium thiocyanate is sourced from PubChem (CID 87244704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).