5-(3-fluoro-4-methoxyphenyl)-2-[(3-isothiocyanatocyclobutyl)oxymethyl]pyridine

C18H17FN2O2S — CID 118524884

IUPAC5-(3-fluoro-4-methoxyphenyl)-2-[(3-isothiocyanatocyclobutyl)oxymethyl]pyridine
SMILESCOc1ccc(-c2ccc(COC3CC(N=C=S)C3)nc2)cc1F
InChIInChI=1S/C18H17FN2O2S/c1-22-18-5-3-12(6-17(18)19)13-2-4-14(20-9-13)10-23-16-7-15(8-16)21-11-24/h2-6,9,15-16H,7-8,10H2,1H3
InChIKeyGAVRQMDMBSIEDN-UHFFFAOYSA-N
MW344.41 g/mol
LogP4.05
Rot. Bonds6

About 5-(3-fluoro-4-methoxyphenyl)-2-[(3-isothiocyanatocyclobutyl)oxymethyl]pyridine

5-(3-fluoro-4-methoxyphenyl)-2-[(3-isothiocyanatocyclobutyl)oxymethyl]pyridine (PubChem CID 118524884) has the molecular formula C18H17FN2O2S and a molecular weight of 344.41 g/mol. Its IUPAC name is 5-(3-fluoro-4-methoxyphenyl)-2-[(3-isothiocyanatocyclobutyl)oxymethyl]pyridine.

Molecular Properties

Compound Name5-(3-fluoro-4-methoxyphenyl)-2-[(3-isothiocyanatocyclobutyl)oxymethyl]pyridine
PubChem CID118524884
Molecular FormulaC18H17FN2O2S
Molecular Weight344.41 g/mol
Exact Mass344.10
IUPAC Name5-(3-fluoro-4-methoxyphenyl)-2-[(3-isothiocyanatocyclobutyl)oxymethyl]pyridine
SMILESCOc1ccc(-c2ccc(COC3CC(N=C=S)C3)nc2)cc1F
InChIInChI=1S/C18H17FN2O2S/c1-22-18-5-3-12(6-17(18)19)13-2-4-14(20-9-13)10-23-16-7-15(8-16)21-11-24/h2-6,9,15-16H,7-8,10H2,1H3
InChIKeyGAVRQMDMBSIEDN-UHFFFAOYSA-N
XLogP4.05
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.05
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 5-(3-fluoro-4-methoxyphenyl)-2-[(3-isothiocyanatocyclobutyl)oxymethyl]pyridine?
The IUPAC name of 5-(3-fluoro-4-methoxyphenyl)-2-[(3-isothiocyanatocyclobutyl)oxymethyl]pyridine (CID 118524884) is 5-(3-fluoro-4-methoxyphenyl)-2-[(3-isothiocyanatocyclobutyl)oxymethyl]pyridine.
What is the SMILES notation for 5-(3-fluoro-4-methoxyphenyl)-2-[(3-isothiocyanatocyclobutyl)oxymethyl]pyridine?
The canonical SMILES for 5-(3-fluoro-4-methoxyphenyl)-2-[(3-isothiocyanatocyclobutyl)oxymethyl]pyridine is COc1ccc(-c2ccc(COC3CC(N=C=S)C3)nc2)cc1F.
What is the InChIKey of 5-(3-fluoro-4-methoxyphenyl)-2-[(3-isothiocyanatocyclobutyl)oxymethyl]pyridine?
The InChIKey is GAVRQMDMBSIEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2S/c1-22-18-5-3-12(6-17(18)19)13-2-4-14(20-9-13)10-23-16-7-15(8-16)21-11-24/h2-6,9,15-16H,7-8,10H2,1H3.
What are the key properties of 5-(3-fluoro-4-methoxyphenyl)-2-[(3-isothiocyanatocyclobutyl)oxymethyl]pyridine?
5-(3-fluoro-4-methoxyphenyl)-2-[(3-isothiocyanatocyclobutyl)oxymethyl]pyridine has a molecular weight of 344.41 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methoxyphenyl)-2-[(3-isothiocyanatocyclobutyl)oxymethyl]pyridine is sourced from PubChem (CID 118524884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).