3-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-2-methoxypyridine

C18H17FN2O2S — CID 118524890

IUPAC3-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-2-methoxypyridine
SMILESCOc1ncccc1-c1ccc(COC2CC(N=C=S)C2)c(F)c1
InChIInChI=1S/C18H17FN2O2S/c1-22-18-16(3-2-6-20-18)12-4-5-13(17(19)7-12)10-23-15-8-14(9-15)21-11-24/h2-7,14-15H,8-10H2,1H3
InChIKeySZSHRNWSASPCRM-UHFFFAOYSA-N
MW344.41 g/mol
LogP4.05
Rot. Bonds6

About 3-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-2-methoxypyridine

3-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-2-methoxypyridine (PubChem CID 118524890) has the molecular formula C18H17FN2O2S and a molecular weight of 344.41 g/mol. Its IUPAC name is 3-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-2-methoxypyridine.

Molecular Properties

Compound Name3-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-2-methoxypyridine
PubChem CID118524890
Molecular FormulaC18H17FN2O2S
Molecular Weight344.41 g/mol
Exact Mass344.10
IUPAC Name3-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-2-methoxypyridine
SMILESCOc1ncccc1-c1ccc(COC2CC(N=C=S)C2)c(F)c1
InChIInChI=1S/C18H17FN2O2S/c1-22-18-16(3-2-6-20-18)12-4-5-13(17(19)7-12)10-23-15-8-14(9-15)21-11-24/h2-7,14-15H,8-10H2,1H3
InChIKeySZSHRNWSASPCRM-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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Related Compounds

4-(4-Butoxy-phenyl)-pyridine
CID 11322127
3-(3-Methoxybenzylidene)anabaseine
CID 11637689
3-(4-Butoxy-phenyl)-pyridine
CID 11817019
US9963444, Example 74
CID 118524813
Naaa-IN-6
CID 118524884
US10689357, Example 42
CID 146236582
(2-Fluoro-4-methylphenyl)-(4-propan-2-yloxyphenyl)-pyridin-3-ylmethanol
CID 56668887
3-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-N,N-dimethylpropan-1-amine
CID 146089357
3-[[2-Fluoro-4-(3-fluoro-4-methoxyphenyl)phenyl]methoxy]-3-pyridin-3-ylazetidine-1-carbonitrile
CID 156011308
3-[[4-(4-Methoxy-3-pyridinyl)phenyl]methoxy]azetidine-1-carbonitrile
CID 156016019
4-Fluoro-2-[6-[(3-isothiocyanatocyclobutyl)oxymethyl]-1-oxidopyridin-1-ium-3-yl]-5-methoxypyridine
CID 164609255
5-(3-fluoro-4-methoxyphenyl)-2-[[(1S,3R)-3-isothiocyanato-2,2-dimethylcyclobutyl]oxymethyl]pyridine
CID 164621040

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-2-methoxypyridine?
The IUPAC name of 3-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-2-methoxypyridine (CID 118524890) is 3-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-2-methoxypyridine.
What is the SMILES notation for 3-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-2-methoxypyridine?
The canonical SMILES for 3-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-2-methoxypyridine is COc1ncccc1-c1ccc(COC2CC(N=C=S)C2)c(F)c1.
What is the InChIKey of 3-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-2-methoxypyridine?
The InChIKey is SZSHRNWSASPCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2S/c1-22-18-16(3-2-6-20-18)12-4-5-13(17(19)7-12)10-23-15-8-14(9-15)21-11-24/h2-7,14-15H,8-10H2,1H3.
What are the key properties of 3-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-2-methoxypyridine?
3-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-2-methoxypyridine 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 3-[3-fluoro-4-[(3-isothiocyanatocyclobutyl)oxymethyl]phenyl]-2-methoxypyridine is sourced from PubChem (CID 118524890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).