2-[1-(3-isothiocyanatocyclobutyl)oxyethyl]-5-(4-methoxyphenyl)pyridine

C19H20N2O2S — CID 146236583

IUPAC2-[1-(3-isothiocyanatocyclobutyl)oxyethyl]-5-(4-methoxyphenyl)pyridine
SMILESCOc1ccc(-c2ccc(C(C)OC3CC(N=C=S)C3)nc2)cc1
InChIInChI=1S/C19H20N2O2S/c1-13(23-18-9-16(10-18)21-12-24)19-8-5-15(11-20-19)14-3-6-17(22-2)7-4-14/h3-8,11,13,16,18H,9-10H2,1-2H3
InChIKeyZASJZTYUORCTEN-UHFFFAOYSA-N
MW340.45 g/mol
LogP4.47
Rot. Bonds6

About 2-[1-(3-isothiocyanatocyclobutyl)oxyethyl]-5-(4-methoxyphenyl)pyridine

2-[1-(3-isothiocyanatocyclobutyl)oxyethyl]-5-(4-methoxyphenyl)pyridine (PubChem CID 146236583) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 2-[1-(3-isothiocyanatocyclobutyl)oxyethyl]-5-(4-methoxyphenyl)pyridine.

Molecular Properties

Compound Name2-[1-(3-isothiocyanatocyclobutyl)oxyethyl]-5-(4-methoxyphenyl)pyridine
PubChem CID146236583
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name2-[1-(3-isothiocyanatocyclobutyl)oxyethyl]-5-(4-methoxyphenyl)pyridine
SMILESCOc1ccc(-c2ccc(C(C)OC3CC(N=C=S)C3)nc2)cc1
InChIInChI=1S/C19H20N2O2S/c1-13(23-18-9-16(10-18)21-12-24)19-8-5-15(11-20-19)14-3-6-17(22-2)7-4-14/h3-8,11,13,16,18H,9-10H2,1-2H3
InChIKeyZASJZTYUORCTEN-UHFFFAOYSA-N
XLogP4.47
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-isothiocyanatocyclobutyl)oxyethyl]-5-(4-methoxyphenyl)pyridine?
The IUPAC name of 2-[1-(3-isothiocyanatocyclobutyl)oxyethyl]-5-(4-methoxyphenyl)pyridine (CID 146236583) is 2-[1-(3-isothiocyanatocyclobutyl)oxyethyl]-5-(4-methoxyphenyl)pyridine.
What is the SMILES notation for 2-[1-(3-isothiocyanatocyclobutyl)oxyethyl]-5-(4-methoxyphenyl)pyridine?
The canonical SMILES for 2-[1-(3-isothiocyanatocyclobutyl)oxyethyl]-5-(4-methoxyphenyl)pyridine is COc1ccc(-c2ccc(C(C)OC3CC(N=C=S)C3)nc2)cc1.
What is the InChIKey of 2-[1-(3-isothiocyanatocyclobutyl)oxyethyl]-5-(4-methoxyphenyl)pyridine?
The InChIKey is ZASJZTYUORCTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-13(23-18-9-16(10-18)21-12-24)19-8-5-15(11-20-19)14-3-6-17(22-2)7-4-14/h3-8,11,13,16,18H,9-10H2,1-2H3.
What are the key properties of 2-[1-(3-isothiocyanatocyclobutyl)oxyethyl]-5-(4-methoxyphenyl)pyridine?
2-[1-(3-isothiocyanatocyclobutyl)oxyethyl]-5-(4-methoxyphenyl)pyridine has a molecular weight of 340.45 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-isothiocyanatocyclobutyl)oxyethyl]-5-(4-methoxyphenyl)pyridine is sourced from PubChem (CID 146236583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).