2-(naphthalen-1-yloxymethyl)thiirane

C13H12OS — CID 13117161

IUPAC2-(naphthalen-1-yloxymethyl)thiirane
SMILESc1ccc2c(OCC3CS3)cccc2c1
InChIInChI=1S/C13H12OS/c1-2-6-12-10(4-1)5-3-7-13(12)14-8-11-9-15-11/h1-7,11H,8-9H2
InChIKeyRBUQDANCHIQPAD-UHFFFAOYSA-N
MW216.31 g/mol
LogP3.33
Rot. Bonds3

About 2-(naphthalen-1-yloxymethyl)thiirane

2-(naphthalen-1-yloxymethyl)thiirane (PubChem CID 13117161) has the molecular formula C13H12OS and a molecular weight of 216.31 g/mol. Its IUPAC name is 2-(naphthalen-1-yloxymethyl)thiirane.

Molecular Properties

Compound Name2-(naphthalen-1-yloxymethyl)thiirane
PubChem CID13117161
Molecular FormulaC13H12OS
Molecular Weight216.31 g/mol
Exact Mass216.06
IUPAC Name2-(naphthalen-1-yloxymethyl)thiirane
SMILESc1ccc2c(OCC3CS3)cccc2c1
InChIInChI=1S/C13H12OS/c1-2-6-12-10(4-1)5-3-7-13(12)14-8-11-9-15-11/h1-7,11H,8-9H2
InChIKeyRBUQDANCHIQPAD-UHFFFAOYSA-N
XLogP3.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-(naphthalen-1-yloxymethyl)thiirane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-1-yloxymethyl)thiirane?
The IUPAC name of 2-(naphthalen-1-yloxymethyl)thiirane (CID 13117161) is 2-(naphthalen-1-yloxymethyl)thiirane.
What is the SMILES notation for 2-(naphthalen-1-yloxymethyl)thiirane?
The canonical SMILES for 2-(naphthalen-1-yloxymethyl)thiirane is c1ccc2c(OCC3CS3)cccc2c1.
What is the InChIKey of 2-(naphthalen-1-yloxymethyl)thiirane?
The InChIKey is RBUQDANCHIQPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12OS/c1-2-6-12-10(4-1)5-3-7-13(12)14-8-11-9-15-11/h1-7,11H,8-9H2.
What are the key properties of 2-(naphthalen-1-yloxymethyl)thiirane?
2-(naphthalen-1-yloxymethyl)thiirane has a molecular weight of 216.31 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-1-yloxymethyl)thiirane is sourced from PubChem (CID 13117161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).