3-[(3E,7E)-11-(1,3-dithian-2-ylidene)-3,7-dimethylundeca-3,7-dienyl]-2,2-dimethyloxirane

C21H34OS2 — CID 101117786

IUPAC3-[(3E,7E)-11-(1,3-dithian-2-ylidene)-3,7-dimethylundeca-3,7-dienyl]-2,2-dimethyloxirane
SMILESC/C(=C\CCC=C1SCCCS1)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C21H34OS2/c1-17(9-5-6-12-20-23-15-8-16-24-20)10-7-11-18(2)13-14-19-21(3,4)22-19/h9,11-12,19H,5-8,10,13-16H2,1-4H3/b17-9+,18-11+
InChIKeyVYCKCXNYXOZVEQ-XURGJTJWSA-N
MW366.64 g/mol
LogP7.11
Rot. Bonds9

About 3-[(3E,7E)-11-(1,3-dithian-2-ylidene)-3,7-dimethylundeca-3,7-dienyl]-2,2-dimethyloxirane

3-[(3E,7E)-11-(1,3-dithian-2-ylidene)-3,7-dimethylundeca-3,7-dienyl]-2,2-dimethyloxirane (PubChem CID 101117786) has the molecular formula C21H34OS2 and a molecular weight of 366.64 g/mol. Its IUPAC name is 3-[(3E,7E)-11-(1,3-dithian-2-ylidene)-3,7-dimethylundeca-3,7-dienyl]-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-[(3E,7E)-11-(1,3-dithian-2-ylidene)-3,7-dimethylundeca-3,7-dienyl]-2,2-dimethyloxirane
PubChem CID101117786
Molecular FormulaC21H34OS2
Molecular Weight366.64 g/mol
Exact Mass366.21
IUPAC Name3-[(3E,7E)-11-(1,3-dithian-2-ylidene)-3,7-dimethylundeca-3,7-dienyl]-2,2-dimethyloxirane
SMILESC/C(=C\CCC=C1SCCCS1)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C21H34OS2/c1-17(9-5-6-12-20-23-15-8-16-24-20)10-7-11-18(2)13-14-19-21(3,4)22-19/h9,11-12,19H,5-8,10,13-16H2,1-4H3/b17-9+,18-11+
InChIKeyVYCKCXNYXOZVEQ-XURGJTJWSA-N
XLogP7.11
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.64
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E,7E)-11-(1,3-dithian-2-ylidene)-3,7-dimethylundeca-3,7-dienyl]-2,2-dimethyloxirane?
The IUPAC name of 3-[(3E,7E)-11-(1,3-dithian-2-ylidene)-3,7-dimethylundeca-3,7-dienyl]-2,2-dimethyloxirane (CID 101117786) is 3-[(3E,7E)-11-(1,3-dithian-2-ylidene)-3,7-dimethylundeca-3,7-dienyl]-2,2-dimethyloxirane.
What is the SMILES notation for 3-[(3E,7E)-11-(1,3-dithian-2-ylidene)-3,7-dimethylundeca-3,7-dienyl]-2,2-dimethyloxirane?
The canonical SMILES for 3-[(3E,7E)-11-(1,3-dithian-2-ylidene)-3,7-dimethylundeca-3,7-dienyl]-2,2-dimethyloxirane is C/C(=C\CCC=C1SCCCS1)CC/C=C(\C)CCC1OC1(C)C.
What is the InChIKey of 3-[(3E,7E)-11-(1,3-dithian-2-ylidene)-3,7-dimethylundeca-3,7-dienyl]-2,2-dimethyloxirane?
The InChIKey is VYCKCXNYXOZVEQ-XURGJTJWSA-N. The full InChI is InChI=1S/C21H34OS2/c1-17(9-5-6-12-20-23-15-8-16-24-20)10-7-11-18(2)13-14-19-21(3,4)22-19/h9,11-12,19H,5-8,10,13-16H2,1-4H3/b17-9+,18-11+.
What are the key properties of 3-[(3E,7E)-11-(1,3-dithian-2-ylidene)-3,7-dimethylundeca-3,7-dienyl]-2,2-dimethyloxirane?
3-[(3E,7E)-11-(1,3-dithian-2-ylidene)-3,7-dimethylundeca-3,7-dienyl]-2,2-dimethyloxirane has a molecular weight of 366.64 g/mol, XLogP of 7.11, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,7E)-11-(1,3-dithian-2-ylidene)-3,7-dimethylundeca-3,7-dienyl]-2,2-dimethyloxirane is sourced from PubChem (CID 101117786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).