(4-oxo-2-adamantyl) thiocyanate

C11H13NOS — CID 578147

IUPAC(4-oxo-2-adamantyl) thiocyanate
SMILESN#CSC1C2CC3CC(C2)C(=O)C1C3
InChIInChI=1S/C11H13NOS/c12-5-14-11-8-2-6-1-7(4-8)10(13)9(11)3-6/h6-9,11H,1-4H2
InChIKeyHHJVJGNXGYEEFF-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.20
Rot. Bonds1

About (4-oxo-2-adamantyl) thiocyanate

(4-oxo-2-adamantyl) thiocyanate (PubChem CID 578147) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is (4-oxo-2-adamantyl) thiocyanate.

Molecular Properties

Compound Name(4-oxo-2-adamantyl) thiocyanate
PubChem CID578147
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name(4-oxo-2-adamantyl) thiocyanate
SMILESN#CSC1C2CC3CC(C2)C(=O)C1C3
InChIInChI=1S/C11H13NOS/c12-5-14-11-8-2-6-1-7(4-8)10(13)9(11)3-6/h6-9,11H,1-4H2
InChIKeyHHJVJGNXGYEEFF-UHFFFAOYSA-N
XLogP2.20
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.20
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-oxo-2-adamantyl) thiocyanate?
The IUPAC name of (4-oxo-2-adamantyl) thiocyanate (CID 578147) is (4-oxo-2-adamantyl) thiocyanate.
What is the SMILES notation for (4-oxo-2-adamantyl) thiocyanate?
The canonical SMILES for (4-oxo-2-adamantyl) thiocyanate is N#CSC1C2CC3CC(C2)C(=O)C1C3.
What is the InChIKey of (4-oxo-2-adamantyl) thiocyanate?
The InChIKey is HHJVJGNXGYEEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c12-5-14-11-8-2-6-1-7(4-8)10(13)9(11)3-6/h6-9,11H,1-4H2.
What are the key properties of (4-oxo-2-adamantyl) thiocyanate?
(4-oxo-2-adamantyl) thiocyanate has a molecular weight of 207.30 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-2-adamantyl) thiocyanate is sourced from PubChem (CID 578147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).