2-fluoro-4-[4-(3-isothiocyanatocyclobutyl)oxyphenyl]-1-methoxybenzene

C18H16FNO2S — CID 118528862

IUPAC2-fluoro-4-[4-(3-isothiocyanatocyclobutyl)oxyphenyl]-1-methoxybenzene
SMILESCOc1ccc(-c2ccc(OC3CC(N=C=S)C3)cc2)cc1F
InChIInChI=1S/C18H16FNO2S/c1-21-18-7-4-13(8-17(18)19)12-2-5-15(6-3-12)22-16-9-14(10-16)20-11-23/h2-8,14,16H,9-10H2,1H3
InChIKeyYJVKTTANAVOQRA-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.51
Rot. Bonds5

About 2-fluoro-4-[4-(3-isothiocyanatocyclobutyl)oxyphenyl]-1-methoxybenzene

2-fluoro-4-[4-(3-isothiocyanatocyclobutyl)oxyphenyl]-1-methoxybenzene (PubChem CID 118528862) has the molecular formula C18H16FNO2S and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-fluoro-4-[4-(3-isothiocyanatocyclobutyl)oxyphenyl]-1-methoxybenzene.

Molecular Properties

Compound Name2-fluoro-4-[4-(3-isothiocyanatocyclobutyl)oxyphenyl]-1-methoxybenzene
PubChem CID118528862
Molecular FormulaC18H16FNO2S
Molecular Weight329.40 g/mol
Exact Mass329.09
IUPAC Name2-fluoro-4-[4-(3-isothiocyanatocyclobutyl)oxyphenyl]-1-methoxybenzene
SMILESCOc1ccc(-c2ccc(OC3CC(N=C=S)C3)cc2)cc1F
InChIInChI=1S/C18H16FNO2S/c1-21-18-7-4-13(8-17(18)19)12-2-5-15(6-3-12)22-16-9-14(10-16)20-11-23/h2-8,14,16H,9-10H2,1H3
InChIKeyYJVKTTANAVOQRA-UHFFFAOYSA-N
XLogP4.51
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-fluoro-4-[4-(3-isothiocyanatocyclobutyl)oxyphenyl]-1-methoxybenzene?
The IUPAC name of 2-fluoro-4-[4-(3-isothiocyanatocyclobutyl)oxyphenyl]-1-methoxybenzene (CID 118528862) is 2-fluoro-4-[4-(3-isothiocyanatocyclobutyl)oxyphenyl]-1-methoxybenzene.
What is the SMILES notation for 2-fluoro-4-[4-(3-isothiocyanatocyclobutyl)oxyphenyl]-1-methoxybenzene?
The canonical SMILES for 2-fluoro-4-[4-(3-isothiocyanatocyclobutyl)oxyphenyl]-1-methoxybenzene is COc1ccc(-c2ccc(OC3CC(N=C=S)C3)cc2)cc1F.
What is the InChIKey of 2-fluoro-4-[4-(3-isothiocyanatocyclobutyl)oxyphenyl]-1-methoxybenzene?
The InChIKey is YJVKTTANAVOQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2S/c1-21-18-7-4-13(8-17(18)19)12-2-5-15(6-3-12)22-16-9-14(10-16)20-11-23/h2-8,14,16H,9-10H2,1H3.
What are the key properties of 2-fluoro-4-[4-(3-isothiocyanatocyclobutyl)oxyphenyl]-1-methoxybenzene?
2-fluoro-4-[4-(3-isothiocyanatocyclobutyl)oxyphenyl]-1-methoxybenzene has a molecular weight of 329.40 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-(3-isothiocyanatocyclobutyl)oxyphenyl]-1-methoxybenzene is sourced from PubChem (CID 118528862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).