4-tert-butyl-1-(3-isothiocyanatophenyl)-2,6,7-trioxabicyclo[2.2.2]octane

C16H19NO3S — CID 14913643

IUPAC4-tert-butyl-1-(3-isothiocyanatophenyl)-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCC(C)(C)C12COC(c3cccc(N=C=S)c3)(OC1)OC2
InChIInChI=1S/C16H19NO3S/c1-14(2,3)15-8-18-16(19-9-15,20-10-15)12-5-4-6-13(7-12)17-11-21/h4-7H,8-10H2,1-3H3
InChIKeyYFTFDOFUNFYMMT-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.64
Rot. Bonds2

About 4-tert-butyl-1-(3-isothiocyanatophenyl)-2,6,7-trioxabicyclo[2.2.2]octane

4-tert-butyl-1-(3-isothiocyanatophenyl)-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 14913643) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-tert-butyl-1-(3-isothiocyanatophenyl)-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-tert-butyl-1-(3-isothiocyanatophenyl)-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID14913643
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name4-tert-butyl-1-(3-isothiocyanatophenyl)-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCC(C)(C)C12COC(c3cccc(N=C=S)c3)(OC1)OC2
InChIInChI=1S/C16H19NO3S/c1-14(2,3)15-8-18-16(19-9-15,20-10-15)12-5-4-6-13(7-12)17-11-21/h4-7H,8-10H2,1-3H3
InChIKeyYFTFDOFUNFYMMT-UHFFFAOYSA-N
XLogP3.64
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.64
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 4-tert-butyl-1-(3-isothiocyanatophenyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 4-tert-butyl-1-(3-isothiocyanatophenyl)-2,6,7-trioxabicyclo[2.2.2]octane (CID 14913643) is 4-tert-butyl-1-(3-isothiocyanatophenyl)-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 4-tert-butyl-1-(3-isothiocyanatophenyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 4-tert-butyl-1-(3-isothiocyanatophenyl)-2,6,7-trioxabicyclo[2.2.2]octane is CC(C)(C)C12COC(c3cccc(N=C=S)c3)(OC1)OC2.
What is the InChIKey of 4-tert-butyl-1-(3-isothiocyanatophenyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is YFTFDOFUNFYMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-14(2,3)15-8-18-16(19-9-15,20-10-15)12-5-4-6-13(7-12)17-11-21/h4-7H,8-10H2,1-3H3.
What are the key properties of 4-tert-butyl-1-(3-isothiocyanatophenyl)-2,6,7-trioxabicyclo[2.2.2]octane?
4-tert-butyl-1-(3-isothiocyanatophenyl)-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 305.40 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(3-isothiocyanatophenyl)-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 14913643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).