(2-oxocyclohexyl) thiocyanate

C7H9NOS — CID 14776899

IUPAC(2-oxocyclohexyl) thiocyanate
SMILESN#CSC1CCCCC1=O
InChIInChI=1S/C7H9NOS/c8-5-10-7-4-2-1-3-6(7)9/h7H,1-4H2
InChIKeyTWSPJSDZCMSAHM-UHFFFAOYSA-N
MW155.22 g/mol
LogP1.71
Rot. Bonds1

About (2-oxocyclohexyl) thiocyanate

(2-oxocyclohexyl) thiocyanate (PubChem CID 14776899) has the molecular formula C7H9NOS and a molecular weight of 155.22 g/mol. Its IUPAC name is (2-oxocyclohexyl) thiocyanate.

Molecular Properties

Compound Name(2-oxocyclohexyl) thiocyanate
PubChem CID14776899
Molecular FormulaC7H9NOS
Molecular Weight155.22 g/mol
Exact Mass155.04
IUPAC Name(2-oxocyclohexyl) thiocyanate
SMILESN#CSC1CCCCC1=O
InChIInChI=1S/C7H9NOS/c8-5-10-7-4-2-1-3-6(7)9/h7H,1-4H2
InChIKeyTWSPJSDZCMSAHM-UHFFFAOYSA-N
XLogP1.71
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 51.71
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 (2-oxocyclohexyl) thiocyanate?
The IUPAC name of (2-oxocyclohexyl) thiocyanate (CID 14776899) is (2-oxocyclohexyl) thiocyanate.
What is the SMILES notation for (2-oxocyclohexyl) thiocyanate?
The canonical SMILES for (2-oxocyclohexyl) thiocyanate is N#CSC1CCCCC1=O.
What is the InChIKey of (2-oxocyclohexyl) thiocyanate?
The InChIKey is TWSPJSDZCMSAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NOS/c8-5-10-7-4-2-1-3-6(7)9/h7H,1-4H2.
What are the key properties of (2-oxocyclohexyl) thiocyanate?
(2-oxocyclohexyl) thiocyanate has a molecular weight of 155.22 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclohexyl) thiocyanate is sourced from PubChem (CID 14776899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).