3-[(3E,7E,11E)-15-(1,3-benzodithiol-2-ylidene)-3,7,12-trimethylpentadeca-3,7,11-trienyl]-2,2-dimethyloxirane

C29H40OS2 — CID 101117785

About 3-[(3E,7E,11E)-15-(1,3-benzodithiol-2-ylidene)-3,7,12-trimethylpentadeca-3,7,11-trienyl]-2,2-dimethyloxirane

3-[(3E,7E,11E)-15-(1,3-benzodithiol-2-ylidene)-3,7,12-trimethylpentadeca-3,7,11-trienyl]-2,2-dimethyloxirane (PubChem CID 101117785) has the molecular formula C29H40OS2 and a molecular weight of 468.77 g/mol. Its IUPAC name is 3-[(3E,7E,11E)-15-(1,3-benzodithiol-2-ylidene)-3,7,12-trimethylpentadeca-3,7,11-trienyl]-2,2-dimethyloxirane.

Molecular Properties

• Compound Name: 3-[(3E,7E,11E)-15-(1,3-benzodithiol-2-ylidene)-3,7,12-trimethylpentadeca-3,7,11-trienyl]-2,2-dimethyloxirane
• PubChem CID: 101117785
• Molecular Formula: C29H40OS2
• Molecular Weight: 468.77 g/mol
• Exact Mass: 468.25
• IUPAC Name: 3-[(3E,7E,11E)-15-(1,3-benzodithiol-2-ylidene)-3,7,12-trimethylpentadeca-3,7,11-trienyl]-2,2-dimethyloxirane
• SMILES: C/C(=C\CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C)CCC=C1Sc2ccccc2S1
• InChI: InChI=1S/C29H40OS2/c1-22(14-10-15-24(3)20-21-27-29(4,5)30-27)12-6-7-13-23(2)16-11-19-28-31-25-17-8-9-18-26(25)32-28/h8-9,12-13,15,17-19,27H,6-7,10-11,14,16,20-21H2,1-5H3/b22-12+,23-13+,24-15+
• InChIKey: MPPLYFBRRHNKFV-QBCJLAPNSA-N
• XLogP: 9.86
• TPSA: 12.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.77
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,7E,11E)-15-(1,3-benzodithiol-2-ylidene)-3,7,12-trimethylpentadeca-3,7,11-trienyl]-2,2-dimethyloxirane?

The IUPAC name of 3-[(3E,7E,11E)-15-(1,3-benzodithiol-2-ylidene)-3,7,12-trimethylpentadeca-3,7,11-trienyl]-2,2-dimethyloxirane (CID 101117785) is 3-[(3E,7E,11E)-15-(1,3-benzodithiol-2-ylidene)-3,7,12-trimethylpentadeca-3,7,11-trienyl]-2,2-dimethyloxirane.

What is the SMILES notation for 3-[(3E,7E,11E)-15-(1,3-benzodithiol-2-ylidene)-3,7,12-trimethylpentadeca-3,7,11-trienyl]-2,2-dimethyloxirane?

The canonical SMILES for 3-[(3E,7E,11E)-15-(1,3-benzodithiol-2-ylidene)-3,7,12-trimethylpentadeca-3,7,11-trienyl]-2,2-dimethyloxirane is C/C(=C\CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C)CCC=C1Sc2ccccc2S1.

What is the InChIKey of 3-[(3E,7E,11E)-15-(1,3-benzodithiol-2-ylidene)-3,7,12-trimethylpentadeca-3,7,11-trienyl]-2,2-dimethyloxirane?

The InChIKey is MPPLYFBRRHNKFV-QBCJLAPNSA-N. The full InChI is InChI=1S/C29H40OS2/c1-22(14-10-15-24(3)20-21-27-29(4,5)30-27)12-6-7-13-23(2)16-11-19-28-31-25-17-8-9-18-26(25)32-28/h8-9,12-13,15,17-19,27H,6-7,10-11,14,16,20-21H2,1-5H3/b22-12+,23-13+,24-15+.

What are the key properties of 3-[(3E,7E,11E)-15-(1,3-benzodithiol-2-ylidene)-3,7,12-trimethylpentadeca-3,7,11-trienyl]-2,2-dimethyloxirane?

3-[(3E,7E,11E)-15-(1,3-benzodithiol-2-ylidene)-3,7,12-trimethylpentadeca-3,7,11-trienyl]-2,2-dimethyloxirane has a molecular weight of 468.77 g/mol, XLogP of 9.86, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3E,7E,11E)-15-(1,3-benzodithiol-2-ylidene)-3,7,12-trimethylpentadeca-3,7,11-trienyl]-2,2-dimethyloxirane is sourced from PubChem (CID 101117785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).