1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-phenylbenzene

C18H17NOS — CID 118524725

IUPAC1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-phenylbenzene
SMILESS=C=NC1CC(OCc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C18H17NOS/c21-13-19-17-10-18(11-17)20-12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17-18H,10-12H2
InChIKeyHWBJOLGBXMIBHP-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.50
Rot. Bonds5

About 1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-phenylbenzene

1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-phenylbenzene (PubChem CID 118524725) has the molecular formula C18H17NOS and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-phenylbenzene.

Molecular Properties

Compound Name1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-phenylbenzene
PubChem CID118524725
Molecular FormulaC18H17NOS
Molecular Weight295.41 g/mol
Exact Mass295.10
IUPAC Name1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-phenylbenzene
SMILESS=C=NC1CC(OCc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C18H17NOS/c21-13-19-17-10-18(11-17)20-12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17-18H,10-12H2
InChIKeyHWBJOLGBXMIBHP-UHFFFAOYSA-N
XLogP4.50
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-phenylbenzene?
The IUPAC name of 1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-phenylbenzene (CID 118524725) is 1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-phenylbenzene.
What is the SMILES notation for 1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-phenylbenzene?
The canonical SMILES for 1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-phenylbenzene is S=C=NC1CC(OCc2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of 1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-phenylbenzene?
The InChIKey is HWBJOLGBXMIBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NOS/c21-13-19-17-10-18(11-17)20-12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17-18H,10-12H2.
What are the key properties of 1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-phenylbenzene?
1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-phenylbenzene has a molecular weight of 295.41 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-phenylbenzene is sourced from PubChem (CID 118524725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).