(7-oxocyclohepta-1,3,5-trien-1-yl) thiocyanate

C8H5NOS — CID 15692397

IUPAC(7-oxocyclohepta-1,3,5-trien-1-yl) thiocyanate
SMILESN#CSc1cccccc1=O
InChIInChI=1S/C8H5NOS/c9-6-11-8-5-3-1-2-4-7(8)10/h1-5H
InChIKeyRKBDAFFUNNHECN-UHFFFAOYSA-N
MW163.20 g/mol
LogP1.62
Rot. Bonds1

About (7-oxocyclohepta-1,3,5-trien-1-yl) thiocyanate

(7-oxocyclohepta-1,3,5-trien-1-yl) thiocyanate (PubChem CID 15692397) has the molecular formula C8H5NOS and a molecular weight of 163.20 g/mol. Its IUPAC name is (7-oxocyclohepta-1,3,5-trien-1-yl) thiocyanate.

Molecular Properties

Compound Name(7-oxocyclohepta-1,3,5-trien-1-yl) thiocyanate
PubChem CID15692397
Molecular FormulaC8H5NOS
Molecular Weight163.20 g/mol
Exact Mass163.01
IUPAC Name(7-oxocyclohepta-1,3,5-trien-1-yl) thiocyanate
SMILESN#CSc1cccccc1=O
InChIInChI=1S/C8H5NOS/c9-6-11-8-5-3-1-2-4-7(8)10/h1-5H
InChIKeyRKBDAFFUNNHECN-UHFFFAOYSA-N
XLogP1.62
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (7-oxocyclohepta-1,3,5-trien-1-yl) thiocyanate?
The IUPAC name of (7-oxocyclohepta-1,3,5-trien-1-yl) thiocyanate (CID 15692397) is (7-oxocyclohepta-1,3,5-trien-1-yl) thiocyanate.
What is the SMILES notation for (7-oxocyclohepta-1,3,5-trien-1-yl) thiocyanate?
The canonical SMILES for (7-oxocyclohepta-1,3,5-trien-1-yl) thiocyanate is N#CSc1cccccc1=O.
What is the InChIKey of (7-oxocyclohepta-1,3,5-trien-1-yl) thiocyanate?
The InChIKey is RKBDAFFUNNHECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NOS/c9-6-11-8-5-3-1-2-4-7(8)10/h1-5H.
What are the key properties of (7-oxocyclohepta-1,3,5-trien-1-yl) thiocyanate?
(7-oxocyclohepta-1,3,5-trien-1-yl) thiocyanate has a molecular weight of 163.20 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxocyclohepta-1,3,5-trien-1-yl) thiocyanate is sourced from PubChem (CID 15692397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).