2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dithiolane

C12H20S2 — CID 10922282

IUPAC2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dithiolane
SMILESCC(=CCC/C(=C/C1SCCS1)/C)C
InChIInChI=1S/C12H20S2/c1-10(2)5-4-6-11(3)9-12-13-7-8-14-12/h5,9,12H,4,6-8H2,1-3H3/b11-9+
InChIKeySADYVTLTQBADKW-PKNBQFBNSA-N
MW228.40 g/mol
LogP4.80
Rot. Bonds4

About 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dithiolane

2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dithiolane (PubChem CID 10922282) has the molecular formula C12H20S2 and a molecular weight of 228.40 g/mol. Its IUPAC name is 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dithiolane.

Molecular Properties

Compound Name2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dithiolane
PubChem CID10922282
Molecular FormulaC12H20S2
Molecular Weight228.40 g/mol
Exact Mass228.10
IUPAC Name2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dithiolane
SMILESCC(=CCC/C(=C/C1SCCS1)/C)C
InChIInChI=1S/C12H20S2/c1-10(2)5-4-6-11(3)9-12-13-7-8-14-12/h5,9,12H,4,6-8H2,1-3H3/b11-9+
InChIKeySADYVTLTQBADKW-PKNBQFBNSA-N
XLogP4.80
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity218

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 54.80
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 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dithiolane?
The IUPAC name of 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dithiolane (CID 10922282) is 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dithiolane.
What is the SMILES notation for 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dithiolane?
The canonical SMILES for 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dithiolane is CC(=CCC/C(=C/C1SCCS1)/C)C.
What is the InChIKey of 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dithiolane?
The InChIKey is SADYVTLTQBADKW-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H20S2/c1-10(2)5-4-6-11(3)9-12-13-7-8-14-12/h5,9,12H,4,6-8H2,1-3H3/b11-9+.
What are the key properties of 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dithiolane?
2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dithiolane has a molecular weight of 228.40 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1,3-dithiolane is sourced from PubChem (CID 10922282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).