(5-hydroxy-2-bicyclo[2.2.1]heptanyl) thiocyanate

C8H11NOS — CID 137495367

IUPAC(5-hydroxy-2-bicyclo[2.2.1]heptanyl) thiocyanate
SMILESN#CSC1CC2CC1CC2O
InChIInChI=1S/C8H11NOS/c9-4-11-8-3-5-1-6(8)2-7(5)10/h5-8,10H,1-3H2
InChIKeyBEUREVNOIICXML-UHFFFAOYSA-N
MW169.25 g/mol
LogP1.36
Rot. Bonds1

About (5-hydroxy-2-bicyclo[2.2.1]heptanyl) thiocyanate

(5-hydroxy-2-bicyclo[2.2.1]heptanyl) thiocyanate (PubChem CID 137495367) has the molecular formula C8H11NOS and a molecular weight of 169.25 g/mol. Its IUPAC name is (5-hydroxy-2-bicyclo[2.2.1]heptanyl) thiocyanate.

Molecular Properties

Compound Name(5-hydroxy-2-bicyclo[2.2.1]heptanyl) thiocyanate
PubChem CID137495367
Molecular FormulaC8H11NOS
Molecular Weight169.25 g/mol
Exact Mass169.06
IUPAC Name(5-hydroxy-2-bicyclo[2.2.1]heptanyl) thiocyanate
SMILESN#CSC1CC2CC1CC2O
InChIInChI=1S/C8H11NOS/c9-4-11-8-3-5-1-6(8)2-7(5)10/h5-8,10H,1-3H2
InChIKeyBEUREVNOIICXML-UHFFFAOYSA-N
XLogP1.36
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 51.36
H-Bond Donors ≤ 51
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 (5-hydroxy-2-bicyclo[2.2.1]heptanyl) thiocyanate?
The IUPAC name of (5-hydroxy-2-bicyclo[2.2.1]heptanyl) thiocyanate (CID 137495367) is (5-hydroxy-2-bicyclo[2.2.1]heptanyl) thiocyanate.
What is the SMILES notation for (5-hydroxy-2-bicyclo[2.2.1]heptanyl) thiocyanate?
The canonical SMILES for (5-hydroxy-2-bicyclo[2.2.1]heptanyl) thiocyanate is N#CSC1CC2CC1CC2O.
What is the InChIKey of (5-hydroxy-2-bicyclo[2.2.1]heptanyl) thiocyanate?
The InChIKey is BEUREVNOIICXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NOS/c9-4-11-8-3-5-1-6(8)2-7(5)10/h5-8,10H,1-3H2.
What are the key properties of (5-hydroxy-2-bicyclo[2.2.1]heptanyl) thiocyanate?
(5-hydroxy-2-bicyclo[2.2.1]heptanyl) thiocyanate has a molecular weight of 169.25 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2-bicyclo[2.2.1]heptanyl) thiocyanate is sourced from PubChem (CID 137495367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).