4-Methoxy-1-naphthyl thiocyanate

C12H9NOS — CID 612029

IUPAC(4-methoxynaphthalen-1-yl) thiocyanate
SMILESCOC1=CC=C(C2=CC=CC=C21)SC#N
InChIInChI=1S/C12H9NOS/c1-14-11-6-7-12(15-8-13)10-5-3-2-4-9(10)11/h2-7H,1H3
InChIKeyAQBMFRXFXLTEOL-UHFFFAOYSA-N
MW215.27 g/mol
LogP3.70
Rot. Bonds2

About 4-Methoxy-1-naphthyl thiocyanate

4-Methoxy-1-naphthyl thiocyanate (PubChem CID 612029) has the molecular formula C12H9NOS and a molecular weight of 215.27 g/mol. Its IUPAC name is (4-methoxynaphthalen-1-yl) thiocyanate.

Molecular Properties

Compound Name4-Methoxy-1-naphthyl thiocyanate
PubChem CID612029
Molecular FormulaC12H9NOS
Molecular Weight215.27 g/mol
Exact Mass215.04
IUPAC Name(4-methoxynaphthalen-1-yl) thiocyanate
SMILESCOC1=CC=C(C2=CC=CC=C21)SC#N
InChIInChI=1S/C12H9NOS/c1-14-11-6-7-12(15-8-13)10-5-3-2-4-9(10)11/h2-7H,1H3
InChIKeyAQBMFRXFXLTEOL-UHFFFAOYSA-N
XLogP3.70
TPSA58.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity260

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 4-Methoxy-1-naphthyl thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Methoxyphenyl 4-methoxy-1-naphthyl sulfone
CID 16226212
1-Methoxy-4-(4-methoxyphenyl)sulfanyl-naphthalene
CID 16226418
4-Hydroxynaphthalen-1-yl thiocyanate
CID 221030
5-Methoxynaphthalene-1-sulfonyl chloride
CID 12922634
4-Ethoxynaphthalene-1-sulfonyl chloride
CID 16772030
4-Methoxynaphthalene-1-sulfonyl chloride
CID 16775501
2-Naphthalen-1-yloxyethyl thiocyanate
CID 154304083
3-Methoxybenzo[b][1]benzothiepine
CID 827028
(4-Methoxyphenyl)(naphthalen-2-yl)sulfane
CID 14813922
(2-Methoxynaphthalen-1-yl)(methyl)sulfane
CID 53683718
Sodium 4-methoxynaphthalenesulfonate
CID 23665127
1-Methoxy-2-methyl-4-phenylsulfanylbenzene
CID 14959925

Frequently Asked Questions

What is the IUPAC name of 4-Methoxy-1-naphthyl thiocyanate?
The IUPAC name of 4-Methoxy-1-naphthyl thiocyanate (CID 612029) is (4-methoxynaphthalen-1-yl) thiocyanate.
What is the SMILES notation for 4-Methoxy-1-naphthyl thiocyanate?
The canonical SMILES for 4-Methoxy-1-naphthyl thiocyanate is COC1=CC=C(C2=CC=CC=C21)SC#N.
What is the InChIKey of 4-Methoxy-1-naphthyl thiocyanate?
The InChIKey is AQBMFRXFXLTEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NOS/c1-14-11-6-7-12(15-8-13)10-5-3-2-4-9(10)11/h2-7H,1H3.
What are the key properties of 4-Methoxy-1-naphthyl thiocyanate?
4-Methoxy-1-naphthyl thiocyanate has a molecular weight of 215.27 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Methoxy-1-naphthyl thiocyanate is sourced from PubChem (CID 612029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).