4-isothiocyanatonaphthalen-1-ol

C11H7NOS — CID 20745823

IUPAC4-isothiocyanatonaphthalen-1-ol
SMILESOc1ccc(N=C=S)c2ccccc12
InChIInChI=1S/C11H7NOS/c13-11-6-5-10(12-7-14)8-3-1-2-4-9(8)11/h1-6,13H
InChIKeyYVJLQBCJVWECOV-UHFFFAOYSA-N
MW201.25 g/mol
LogP3.28
Rot. Bonds1

About 4-isothiocyanatonaphthalen-1-ol

4-isothiocyanatonaphthalen-1-ol (PubChem CID 20745823) has the molecular formula C11H7NOS and a molecular weight of 201.25 g/mol. Its IUPAC name is 4-isothiocyanatonaphthalen-1-ol.

Molecular Properties

Compound Name4-isothiocyanatonaphthalen-1-ol
PubChem CID20745823
Molecular FormulaC11H7NOS
Molecular Weight201.25 g/mol
Exact Mass201.02
IUPAC Name4-isothiocyanatonaphthalen-1-ol
SMILESOc1ccc(N=C=S)c2ccccc12
InChIInChI=1S/C11H7NOS/c13-11-6-5-10(12-7-14)8-3-1-2-4-9(8)11/h1-6,13H
InChIKeyYVJLQBCJVWECOV-UHFFFAOYSA-N
XLogP3.28
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 53.28
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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Related Compounds

4-isothiocyanatonaphthalene-1-carboxylic acid
CID 11694298
1-cyclopropyl-4-isothiocyanatonaphthalene;thiocarbonyl dichloride
CID 161477186
4-isothiocyanato-5,6,7,8-tetrahydronaphthalen-1-ol
CID 20745825
1,4-diisocyanatonaphthalene
CID 11948529
2-methylpropane;naphthalene-1,4-diol
CID 144756444
1-isothiocyanato-2-(1,2,2-triphenylethenyl)benzene
CID 168721468
CID 137242223
CID 137242223
4-[(2-nitrophenyl)diazenyl]naphthalen-1-ol
CID 3525274
2-[(4-hydroxynaphthalen-1-yl)diazenyl]anthracene-9,10-dione
CID 136661095
4-[(3-chloro-2-methylphenyl)diazenyl]naphthalen-1-ol
CID 4238323
1-isothiocyanato-2-[(2-isothiocyanatophenyl)methyl]benzene
CID 18504385
4-bromonaphthalen-1-ol
CID 575609

Frequently Asked Questions

What is the IUPAC name of 4-isothiocyanatonaphthalen-1-ol?
The IUPAC name of 4-isothiocyanatonaphthalen-1-ol (CID 20745823) is 4-isothiocyanatonaphthalen-1-ol.
What is the SMILES notation for 4-isothiocyanatonaphthalen-1-ol?
The canonical SMILES for 4-isothiocyanatonaphthalen-1-ol is Oc1ccc(N=C=S)c2ccccc12.
What is the InChIKey of 4-isothiocyanatonaphthalen-1-ol?
The InChIKey is YVJLQBCJVWECOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NOS/c13-11-6-5-10(12-7-14)8-3-1-2-4-9(8)11/h1-6,13H.
What are the key properties of 4-isothiocyanatonaphthalen-1-ol?
4-isothiocyanatonaphthalen-1-ol has a molecular weight of 201.25 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanatonaphthalen-1-ol is sourced from PubChem (CID 20745823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).