(6-thiocyanatonaphthalen-2-yl) thiocyanate

C12H6N2S2 — CID 121009269

IUPAC(6-thiocyanatonaphthalen-2-yl) thiocyanate
SMILESN#CSc1ccc2cc(SC#N)ccc2c1
InChIInChI=1S/C12H6N2S2/c13-7-15-11-3-1-9-5-12(16-8-14)4-2-10(9)6-11/h1-6H
InChIKeyWLPPWBXWABKKPP-UHFFFAOYSA-N
MW242.33 g/mol
LogP3.99
Rot. Bonds2

About (6-thiocyanatonaphthalen-2-yl) thiocyanate

(6-thiocyanatonaphthalen-2-yl) thiocyanate (PubChem CID 121009269) has the molecular formula C12H6N2S2 and a molecular weight of 242.33 g/mol. Its IUPAC name is (6-thiocyanatonaphthalen-2-yl) thiocyanate.

Molecular Properties

Compound Name(6-thiocyanatonaphthalen-2-yl) thiocyanate
PubChem CID121009269
Molecular FormulaC12H6N2S2
Molecular Weight242.33 g/mol
Exact Mass242.00
IUPAC Name(6-thiocyanatonaphthalen-2-yl) thiocyanate
SMILESN#CSc1ccc2cc(SC#N)ccc2c1
InChIInChI=1S/C12H6N2S2/c13-7-15-11-3-1-9-5-12(16-8-14)4-2-10(9)6-11/h1-6H
InChIKeyWLPPWBXWABKKPP-UHFFFAOYSA-N
XLogP3.99
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 53.99
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 (6-thiocyanatonaphthalen-2-yl) thiocyanate?
The IUPAC name of (6-thiocyanatonaphthalen-2-yl) thiocyanate (CID 121009269) is (6-thiocyanatonaphthalen-2-yl) thiocyanate.
What is the SMILES notation for (6-thiocyanatonaphthalen-2-yl) thiocyanate?
The canonical SMILES for (6-thiocyanatonaphthalen-2-yl) thiocyanate is N#CSc1ccc2cc(SC#N)ccc2c1.
What is the InChIKey of (6-thiocyanatonaphthalen-2-yl) thiocyanate?
The InChIKey is WLPPWBXWABKKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N2S2/c13-7-15-11-3-1-9-5-12(16-8-14)4-2-10(9)6-11/h1-6H.
What are the key properties of (6-thiocyanatonaphthalen-2-yl) thiocyanate?
(6-thiocyanatonaphthalen-2-yl) thiocyanate has a molecular weight of 242.33 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-thiocyanatonaphthalen-2-yl) thiocyanate is sourced from PubChem (CID 121009269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).