(2-thiocyanatophenyl) thiocyanate

C8H4N2S2 — CID 19390283

IUPAC(2-thiocyanatophenyl) thiocyanate
SMILESN#CSc1ccccc1SC#N
InChIInChI=1S/C8H4N2S2/c9-5-11-7-3-1-2-4-8(7)12-6-10/h1-4H
InChIKeyWYLLXAGSCITIPG-UHFFFAOYSA-N
MW192.27 g/mol
LogP2.83
Rot. Bonds2

About (2-thiocyanatophenyl) thiocyanate

(2-thiocyanatophenyl) thiocyanate (PubChem CID 19390283) has the molecular formula C8H4N2S2 and a molecular weight of 192.27 g/mol. Its IUPAC name is (2-thiocyanatophenyl) thiocyanate.

Molecular Properties

Compound Name(2-thiocyanatophenyl) thiocyanate
PubChem CID19390283
Molecular FormulaC8H4N2S2
Molecular Weight192.27 g/mol
Exact Mass191.98
IUPAC Name(2-thiocyanatophenyl) thiocyanate
SMILESN#CSc1ccccc1SC#N
InChIInChI=1S/C8H4N2S2/c9-5-11-7-3-1-2-4-8(7)12-6-10/h1-4H
InChIKeyWYLLXAGSCITIPG-UHFFFAOYSA-N
XLogP2.83
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-thiocyanatophenyl) thiocyanate?
The IUPAC name of (2-thiocyanatophenyl) thiocyanate (CID 19390283) is (2-thiocyanatophenyl) thiocyanate.
What is the SMILES notation for (2-thiocyanatophenyl) thiocyanate?
The canonical SMILES for (2-thiocyanatophenyl) thiocyanate is N#CSc1ccccc1SC#N.
What is the InChIKey of (2-thiocyanatophenyl) thiocyanate?
The InChIKey is WYLLXAGSCITIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2S2/c9-5-11-7-3-1-2-4-8(7)12-6-10/h1-4H.
What are the key properties of (2-thiocyanatophenyl) thiocyanate?
(2-thiocyanatophenyl) thiocyanate has a molecular weight of 192.27 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-thiocyanatophenyl) thiocyanate is sourced from PubChem (CID 19390283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).