(4-methoxynaphthalen-1-yl) thiocyanate

C12H9NOS — CID 612029

IUPAC(4-methoxynaphthalen-1-yl) thiocyanate
SMILESCOc1ccc(SC#N)c2ccccc12
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
MW215.28 g/mol
LogP3.42
Rot. Bonds2

About (4-methoxynaphthalen-1-yl) thiocyanate

(4-methoxynaphthalen-1-yl) thiocyanate (PubChem CID 612029) has the molecular formula C12H9NOS and a molecular weight of 215.28 g/mol. Its IUPAC name is (4-methoxynaphthalen-1-yl) thiocyanate.

Molecular Properties

Compound Name(4-methoxynaphthalen-1-yl) thiocyanate
PubChem CID612029
Molecular FormulaC12H9NOS
Molecular Weight215.28 g/mol
Exact Mass215.04
IUPAC Name(4-methoxynaphthalen-1-yl) thiocyanate
SMILESCOc1ccc(SC#N)c2ccccc12
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
XLogP3.42
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 53.42
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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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-methoxynaphthalen-1-yl) thiocyanate?
The IUPAC name of (4-methoxynaphthalen-1-yl) thiocyanate (CID 612029) is (4-methoxynaphthalen-1-yl) thiocyanate.
What is the SMILES notation for (4-methoxynaphthalen-1-yl) thiocyanate?
The canonical SMILES for (4-methoxynaphthalen-1-yl) thiocyanate is COc1ccc(SC#N)c2ccccc12.
What is the InChIKey of (4-methoxynaphthalen-1-yl) 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-methoxynaphthalen-1-yl) thiocyanate?
(4-methoxynaphthalen-1-yl) thiocyanate has a molecular weight of 215.28 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxynaphthalen-1-yl) thiocyanate is sourced from PubChem (CID 612029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).