4-isothiocyanato-5,6,7,8-tetrahydronaphthalen-1-ol

C11H11NOS — CID 20745825

IUPAC4-isothiocyanato-5,6,7,8-tetrahydronaphthalen-1-ol
SMILESOc1ccc(N=C=S)c2c1CCCC2
InChIInChI=1S/C11H11NOS/c13-11-6-5-10(12-7-14)8-3-1-2-4-9(8)11/h5-6,13H,1-4H2
InChIKeyRWZBFNOVEOLLEB-UHFFFAOYSA-N
MW205.28 g/mol
LogP3.01
Rot. Bonds1

About 4-isothiocyanato-5,6,7,8-tetrahydronaphthalen-1-ol

4-isothiocyanato-5,6,7,8-tetrahydronaphthalen-1-ol (PubChem CID 20745825) has the molecular formula C11H11NOS and a molecular weight of 205.28 g/mol. Its IUPAC name is 4-isothiocyanato-5,6,7,8-tetrahydronaphthalen-1-ol.

Molecular Properties

Compound Name4-isothiocyanato-5,6,7,8-tetrahydronaphthalen-1-ol
PubChem CID20745825
Molecular FormulaC11H11NOS
Molecular Weight205.28 g/mol
Exact Mass205.06
IUPAC Name4-isothiocyanato-5,6,7,8-tetrahydronaphthalen-1-ol
SMILESOc1ccc(N=C=S)c2c1CCCC2
InChIInChI=1S/C11H11NOS/c13-11-6-5-10(12-7-14)8-3-1-2-4-9(8)11/h5-6,13H,1-4H2
InChIKeyRWZBFNOVEOLLEB-UHFFFAOYSA-N
XLogP3.01
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-isothiocyanato-5,6,7,8-tetrahydronaphthalen-1-ol?
The IUPAC name of 4-isothiocyanato-5,6,7,8-tetrahydronaphthalen-1-ol (CID 20745825) is 4-isothiocyanato-5,6,7,8-tetrahydronaphthalen-1-ol.
What is the SMILES notation for 4-isothiocyanato-5,6,7,8-tetrahydronaphthalen-1-ol?
The canonical SMILES for 4-isothiocyanato-5,6,7,8-tetrahydronaphthalen-1-ol is Oc1ccc(N=C=S)c2c1CCCC2.
What is the InChIKey of 4-isothiocyanato-5,6,7,8-tetrahydronaphthalen-1-ol?
The InChIKey is RWZBFNOVEOLLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NOS/c13-11-6-5-10(12-7-14)8-3-1-2-4-9(8)11/h5-6,13H,1-4H2.
What are the key properties of 4-isothiocyanato-5,6,7,8-tetrahydronaphthalen-1-ol?
4-isothiocyanato-5,6,7,8-tetrahydronaphthalen-1-ol has a molecular weight of 205.28 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanato-5,6,7,8-tetrahydronaphthalen-1-ol is sourced from PubChem (CID 20745825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).