2-naphthalen-1-yloxyethyl thiocyanate

C13H11NOS — CID 154304083

IUPAC2-naphthalen-1-yloxyethyl thiocyanate
SMILESN#CSCCOc1cccc2ccccc12
InChIInChI=1S/C13H11NOS/c14-10-16-9-8-15-13-7-3-5-11-4-1-2-6-12(11)13/h1-7H,8-9H2
InChIKeyMMGIUGWQAWAMFC-UHFFFAOYSA-N
MW229.30 g/mol
LogP3.43
Rot. Bonds4

About 2-naphthalen-1-yloxyethyl thiocyanate

2-naphthalen-1-yloxyethyl thiocyanate (PubChem CID 154304083) has the molecular formula C13H11NOS and a molecular weight of 229.30 g/mol. Its IUPAC name is 2-naphthalen-1-yloxyethyl thiocyanate.

Molecular Properties

Compound Name2-naphthalen-1-yloxyethyl thiocyanate
PubChem CID154304083
Molecular FormulaC13H11NOS
Molecular Weight229.30 g/mol
Exact Mass229.06
IUPAC Name2-naphthalen-1-yloxyethyl thiocyanate
SMILESN#CSCCOc1cccc2ccccc12
InChIInChI=1S/C13H11NOS/c14-10-16-9-8-15-13-7-3-5-11-4-1-2-6-12(11)13/h1-7H,8-9H2
InChIKeyMMGIUGWQAWAMFC-UHFFFAOYSA-N
XLogP3.43
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-((1-Naphthalenyloxy)methyl)oxirane
CID 91521
2-Ethoxynaphthalene
CID 7129
1-Methoxynaphthalene
CID 16668
2-(2-Methylpropoxy)naphthalene
CID 16582
Butyl beta-naphthyl ether
CID 82664
(1-Naphthyloxy)acetone
CID 99326
(2S)-2-((1-Naphthalenyloxy)methyl)oxirane
CID 148933
Naphthalene, 1-(phenylmethoxy)-
CID 136404
2-(Naphthalen-1-yloxy)ethanamine
CID 14519851
2-(Naphthalen-2-yloxy)acetonitrile
CID 1567745
1-Ethoxynaphthalene
CID 21403
1-(2-Bromoethoxy)naphthalene
CID 11075906

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yloxyethyl thiocyanate?
The IUPAC name of 2-naphthalen-1-yloxyethyl thiocyanate (CID 154304083) is 2-naphthalen-1-yloxyethyl thiocyanate.
What is the SMILES notation for 2-naphthalen-1-yloxyethyl thiocyanate?
The canonical SMILES for 2-naphthalen-1-yloxyethyl thiocyanate is N#CSCCOc1cccc2ccccc12.
What is the InChIKey of 2-naphthalen-1-yloxyethyl thiocyanate?
The InChIKey is MMGIUGWQAWAMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NOS/c14-10-16-9-8-15-13-7-3-5-11-4-1-2-6-12(11)13/h1-7H,8-9H2.
What are the key properties of 2-naphthalen-1-yloxyethyl thiocyanate?
2-naphthalen-1-yloxyethyl thiocyanate has a molecular weight of 229.30 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yloxyethyl thiocyanate is sourced from PubChem (CID 154304083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).