2-[(1E,3E)-nona-1,3-dienyl]-1,3-dithiane

C13H22S2 — CID 11425037

IUPAC2-[(1E,3E)-nona-1,3-dienyl]-1,3-dithiane
SMILESCCCCC/C=C/C=C/C1SCCCS1
InChIInChI=1S/C13H22S2/c1-2-3-4-5-6-7-8-10-13-14-11-9-12-15-13/h6-8,10,13H,2-5,9,11-12H2,1H3/b7-6+,10-8+
InChIKeyUTTQFKAPBVLEDW-LQPGMRSMSA-N
MW242.45 g/mol
LogP4.88
Rot. Bonds6

About 2-[(1E,3E)-nona-1,3-dienyl]-1,3-dithiane

2-[(1E,3E)-nona-1,3-dienyl]-1,3-dithiane (PubChem CID 11425037) has the molecular formula C13H22S2 and a molecular weight of 242.45 g/mol. Its IUPAC name is 2-[(1E,3E)-nona-1,3-dienyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(1E,3E)-nona-1,3-dienyl]-1,3-dithiane
PubChem CID11425037
Molecular FormulaC13H22S2
Molecular Weight242.45 g/mol
Exact Mass242.12
IUPAC Name2-[(1E,3E)-nona-1,3-dienyl]-1,3-dithiane
SMILESCCCCC/C=C/C=C/C1SCCCS1
InChIInChI=1S/C13H22S2/c1-2-3-4-5-6-7-8-10-13-14-11-9-12-15-13/h6-8,10,13H,2-5,9,11-12H2,1H3/b7-6+,10-8+
InChIKeyUTTQFKAPBVLEDW-LQPGMRSMSA-N
XLogP4.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.45
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-nona-1,3-dienyl]-1,3-dithiane?
The IUPAC name of 2-[(1E,3E)-nona-1,3-dienyl]-1,3-dithiane (CID 11425037) is 2-[(1E,3E)-nona-1,3-dienyl]-1,3-dithiane.
What is the SMILES notation for 2-[(1E,3E)-nona-1,3-dienyl]-1,3-dithiane?
The canonical SMILES for 2-[(1E,3E)-nona-1,3-dienyl]-1,3-dithiane is CCCCC/C=C/C=C/C1SCCCS1.
What is the InChIKey of 2-[(1E,3E)-nona-1,3-dienyl]-1,3-dithiane?
The InChIKey is UTTQFKAPBVLEDW-LQPGMRSMSA-N. The full InChI is InChI=1S/C13H22S2/c1-2-3-4-5-6-7-8-10-13-14-11-9-12-15-13/h6-8,10,13H,2-5,9,11-12H2,1H3/b7-6+,10-8+.
What are the key properties of 2-[(1E,3E)-nona-1,3-dienyl]-1,3-dithiane?
2-[(1E,3E)-nona-1,3-dienyl]-1,3-dithiane has a molecular weight of 242.45 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-nona-1,3-dienyl]-1,3-dithiane is sourced from PubChem (CID 11425037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).