(1R,4S)-5,6-ditert-butyl-3,3-diphenyl-2,7λ4-dithiabicyclo[2.2.1]hept-5-ene 7-oxide

C25H30OS2 — CID 101250788

IUPAC(1R,4S)-5,6-ditert-butyl-3,3-diphenyl-2,7λ4-dithiabicyclo[2.2.1]hept-5-ene 7-oxide
SMILESCC(C)(C)C1=C(C(C)(C)C)[C@@H]2SC(c3ccccc3)(c3ccccc3)C1S2=O
InChIInChI=1S/C25H30OS2/c1-23(2,3)19-20(24(4,5)6)22-27-25(21(19)28(22)26,17-13-9-7-10-14-17)18-15-11-8-12-16-18/h7-16,21-22H,1-6H3/t21?,22-,28?/m1/s1
InChIKeyVMGXRIABFLQLOF-ZMJILXOLSA-N
MW410.65 g/mol
LogP6.52
Rot. Bonds2

About (1R,4S)-5,6-ditert-butyl-3,3-diphenyl-2,7λ4-dithiabicyclo[2.2.1]hept-5-ene 7-oxide

(1R,4S)-5,6-ditert-butyl-3,3-diphenyl-2,7λ4-dithiabicyclo[2.2.1]hept-5-ene 7-oxide (PubChem CID 101250788) has the molecular formula C25H30OS2 and a molecular weight of 410.65 g/mol. Its IUPAC name is (1R,4S)-5,6-ditert-butyl-3,3-diphenyl-2,7λ4-dithiabicyclo[2.2.1]hept-5-ene 7-oxide.

Molecular Properties

Compound Name(1R,4S)-5,6-ditert-butyl-3,3-diphenyl-2,7λ4-dithiabicyclo[2.2.1]hept-5-ene 7-oxide
PubChem CID101250788
Molecular FormulaC25H30OS2
Molecular Weight410.65 g/mol
Exact Mass410.17
IUPAC Name(1R,4S)-5,6-ditert-butyl-3,3-diphenyl-2,7λ4-dithiabicyclo[2.2.1]hept-5-ene 7-oxide
SMILESCC(C)(C)C1=C(C(C)(C)C)[C@@H]2SC(c3ccccc3)(c3ccccc3)C1S2=O
InChIInChI=1S/C25H30OS2/c1-23(2,3)19-20(24(4,5)6)22-27-25(21(19)28(22)26,17-13-9-7-10-14-17)18-15-11-8-12-16-18/h7-16,21-22H,1-6H3/t21?,22-,28?/m1/s1
InChIKeyVMGXRIABFLQLOF-ZMJILXOLSA-N
XLogP6.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-5,6-ditert-butyl-3,3-diphenyl-2,7λ4-dithiabicyclo[2.2.1]hept-5-ene 7-oxide?
The IUPAC name of (1R,4S)-5,6-ditert-butyl-3,3-diphenyl-2,7λ4-dithiabicyclo[2.2.1]hept-5-ene 7-oxide (CID 101250788) is (1R,4S)-5,6-ditert-butyl-3,3-diphenyl-2,7λ4-dithiabicyclo[2.2.1]hept-5-ene 7-oxide.
What is the SMILES notation for (1R,4S)-5,6-ditert-butyl-3,3-diphenyl-2,7λ4-dithiabicyclo[2.2.1]hept-5-ene 7-oxide?
The canonical SMILES for (1R,4S)-5,6-ditert-butyl-3,3-diphenyl-2,7λ4-dithiabicyclo[2.2.1]hept-5-ene 7-oxide is CC(C)(C)C1=C(C(C)(C)C)[C@@H]2SC(c3ccccc3)(c3ccccc3)C1S2=O.
What is the InChIKey of (1R,4S)-5,6-ditert-butyl-3,3-diphenyl-2,7λ4-dithiabicyclo[2.2.1]hept-5-ene 7-oxide?
The InChIKey is VMGXRIABFLQLOF-ZMJILXOLSA-N. The full InChI is InChI=1S/C25H30OS2/c1-23(2,3)19-20(24(4,5)6)22-27-25(21(19)28(22)26,17-13-9-7-10-14-17)18-15-11-8-12-16-18/h7-16,21-22H,1-6H3/t21?,22-,28?/m1/s1.
What are the key properties of (1R,4S)-5,6-ditert-butyl-3,3-diphenyl-2,7λ4-dithiabicyclo[2.2.1]hept-5-ene 7-oxide?
(1R,4S)-5,6-ditert-butyl-3,3-diphenyl-2,7λ4-dithiabicyclo[2.2.1]hept-5-ene 7-oxide has a molecular weight of 410.65 g/mol, XLogP of 6.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-5,6-ditert-butyl-3,3-diphenyl-2,7λ4-dithiabicyclo[2.2.1]hept-5-ene 7-oxide is sourced from PubChem (CID 101250788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).