(4-oxocyclohex-2-en-1-yl) thiocyanate

C7H7NOS — CID 11457791

IUPAC(4-oxocyclohex-2-en-1-yl) thiocyanate
SMILESN#CSC1C=CC(=O)CC1
InChIInChI=1S/C7H7NOS/c8-5-10-7-3-1-6(9)2-4-7/h1,3,7H,2,4H2
InChIKeyHETQIVSVXBSQAS-UHFFFAOYSA-N
MW153.21 g/mol
LogP1.49
Rot. Bonds1

About (4-oxocyclohex-2-en-1-yl) thiocyanate

(4-oxocyclohex-2-en-1-yl) thiocyanate (PubChem CID 11457791) has the molecular formula C7H7NOS and a molecular weight of 153.21 g/mol. Its IUPAC name is (4-oxocyclohex-2-en-1-yl) thiocyanate.

Molecular Properties

Compound Name(4-oxocyclohex-2-en-1-yl) thiocyanate
PubChem CID11457791
Molecular FormulaC7H7NOS
Molecular Weight153.21 g/mol
Exact Mass153.02
IUPAC Name(4-oxocyclohex-2-en-1-yl) thiocyanate
SMILESN#CSC1C=CC(=O)CC1
InChIInChI=1S/C7H7NOS/c8-5-10-7-3-1-6(9)2-4-7/h1,3,7H,2,4H2
InChIKeyHETQIVSVXBSQAS-UHFFFAOYSA-N
XLogP1.49
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.21
LogP ≤ 51.49
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 (4-oxocyclohex-2-en-1-yl) thiocyanate?
The IUPAC name of (4-oxocyclohex-2-en-1-yl) thiocyanate (CID 11457791) is (4-oxocyclohex-2-en-1-yl) thiocyanate.
What is the SMILES notation for (4-oxocyclohex-2-en-1-yl) thiocyanate?
The canonical SMILES for (4-oxocyclohex-2-en-1-yl) thiocyanate is N#CSC1C=CC(=O)CC1.
What is the InChIKey of (4-oxocyclohex-2-en-1-yl) thiocyanate?
The InChIKey is HETQIVSVXBSQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NOS/c8-5-10-7-3-1-6(9)2-4-7/h1,3,7H,2,4H2.
What are the key properties of (4-oxocyclohex-2-en-1-yl) thiocyanate?
(4-oxocyclohex-2-en-1-yl) thiocyanate has a molecular weight of 153.21 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxocyclohex-2-en-1-yl) thiocyanate is sourced from PubChem (CID 11457791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).