(1-thiocyanatocyclopropyl) thiocyanate

C5H4N2S2 — CID 130442431

IUPAC(1-thiocyanatocyclopropyl) thiocyanate
SMILESN#CSC1(SC#N)CC1
InChIInChI=1S/C5H4N2S2/c6-3-8-5(1-2-5)9-4-7/h1-2H2
InChIKeyPMVLRLIPVQYXQX-UHFFFAOYSA-N
MW156.23 g/mol
LogP1.91
Rot. Bonds2

About (1-thiocyanatocyclopropyl) thiocyanate

(1-thiocyanatocyclopropyl) thiocyanate (PubChem CID 130442431) has the molecular formula C5H4N2S2 and a molecular weight of 156.23 g/mol. Its IUPAC name is (1-thiocyanatocyclopropyl) thiocyanate.

Molecular Properties

Compound Name(1-thiocyanatocyclopropyl) thiocyanate
PubChem CID130442431
Molecular FormulaC5H4N2S2
Molecular Weight156.23 g/mol
Exact Mass155.98
IUPAC Name(1-thiocyanatocyclopropyl) thiocyanate
SMILESN#CSC1(SC#N)CC1
InChIInChI=1S/C5H4N2S2/c6-3-8-5(1-2-5)9-4-7/h1-2H2
InChIKeyPMVLRLIPVQYXQX-UHFFFAOYSA-N
XLogP1.91
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-thiocyanatocyclopropyl) thiocyanate?
The IUPAC name of (1-thiocyanatocyclopropyl) thiocyanate (CID 130442431) is (1-thiocyanatocyclopropyl) thiocyanate.
What is the SMILES notation for (1-thiocyanatocyclopropyl) thiocyanate?
The canonical SMILES for (1-thiocyanatocyclopropyl) thiocyanate is N#CSC1(SC#N)CC1.
What is the InChIKey of (1-thiocyanatocyclopropyl) thiocyanate?
The InChIKey is PMVLRLIPVQYXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2S2/c6-3-8-5(1-2-5)9-4-7/h1-2H2.
What are the key properties of (1-thiocyanatocyclopropyl) thiocyanate?
(1-thiocyanatocyclopropyl) thiocyanate has a molecular weight of 156.23 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-thiocyanatocyclopropyl) thiocyanate is sourced from PubChem (CID 130442431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).