1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-(4-methylphenyl)benzene

C19H19NOS — CID 118524746

IUPAC1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-(4-methylphenyl)benzene
SMILESCc1ccc(-c2ccc(COC3CC(N=C=S)C3)cc2)cc1
InChIInChI=1S/C19H19NOS/c1-14-2-6-16(7-3-14)17-8-4-15(5-9-17)12-21-19-10-18(11-19)20-13-22/h2-9,18-19H,10-12H2,1H3
InChIKeyLPNNWYRGSJSHIN-UHFFFAOYSA-N
MW309.43 g/mol
LogP4.81
Rot. Bonds5

About 1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-(4-methylphenyl)benzene

1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-(4-methylphenyl)benzene (PubChem CID 118524746) has the molecular formula C19H19NOS and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-(4-methylphenyl)benzene.

Molecular Properties

Compound Name1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-(4-methylphenyl)benzene
PubChem CID118524746
Molecular FormulaC19H19NOS
Molecular Weight309.43 g/mol
Exact Mass309.12
IUPAC Name1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-(4-methylphenyl)benzene
SMILESCc1ccc(-c2ccc(COC3CC(N=C=S)C3)cc2)cc1
InChIInChI=1S/C19H19NOS/c1-14-2-6-16(7-3-14)17-8-4-15(5-9-17)12-21-19-10-18(11-19)20-13-22/h2-9,18-19H,10-12H2,1H3
InChIKeyLPNNWYRGSJSHIN-UHFFFAOYSA-N
XLogP4.81
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 54.81
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-(4-methylphenyl)benzene?
The IUPAC name of 1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-(4-methylphenyl)benzene (CID 118524746) is 1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-(4-methylphenyl)benzene.
What is the SMILES notation for 1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-(4-methylphenyl)benzene?
The canonical SMILES for 1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-(4-methylphenyl)benzene is Cc1ccc(-c2ccc(COC3CC(N=C=S)C3)cc2)cc1.
What is the InChIKey of 1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-(4-methylphenyl)benzene?
The InChIKey is LPNNWYRGSJSHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NOS/c1-14-2-6-16(7-3-14)17-8-4-15(5-9-17)12-21-19-10-18(11-19)20-13-22/h2-9,18-19H,10-12H2,1H3.
What are the key properties of 1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-(4-methylphenyl)benzene?
1-[(3-isothiocyanatocyclobutyl)oxymethyl]-4-(4-methylphenyl)benzene has a molecular weight of 309.43 g/mol, XLogP of 4.81, 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-(4-methylphenyl)benzene is sourced from PubChem (CID 118524746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).