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

C13H22S2 — CID 10966714

IUPAC2-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)-1,3-dithiane
SMILESC=C/C(C)=C/C1(CC(C)C)SCCCS1
InChIInChI=1S/C13H22S2/c1-5-12(4)10-13(9-11(2)3)14-7-6-8-15-13/h5,10-11H,1,6-9H2,2-4H3/b12-10+
InChIKeyJYHKQSBJKRVRQL-ZRDIBKRKSA-N
MW242.45 g/mol
LogP4.73
Rot. Bonds4

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

2-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)-1,3-dithiane (PubChem CID 10966714) has the molecular formula C13H22S2 and a molecular weight of 242.45 g/mol. Its IUPAC name is 2-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)-1,3-dithiane.

Molecular Properties

Compound Name2-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)-1,3-dithiane
PubChem CID10966714
Molecular FormulaC13H22S2
Molecular Weight242.45 g/mol
Exact Mass242.12
IUPAC Name2-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)-1,3-dithiane
SMILESC=C/C(C)=C/C1(CC(C)C)SCCCS1
InChIInChI=1S/C13H22S2/c1-5-12(4)10-13(9-11(2)3)14-7-6-8-15-13/h5,10-11H,1,6-9H2,2-4H3/b12-10+
InChIKeyJYHKQSBJKRVRQL-ZRDIBKRKSA-N
XLogP4.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.45
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)-1,3-dithiane?
The IUPAC name of 2-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)-1,3-dithiane (CID 10966714) is 2-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)-1,3-dithiane.
What is the SMILES notation for 2-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)-1,3-dithiane?
The canonical SMILES for 2-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)-1,3-dithiane is C=C/C(C)=C/C1(CC(C)C)SCCCS1.
What is the InChIKey of 2-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)-1,3-dithiane?
The InChIKey is JYHKQSBJKRVRQL-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H22S2/c1-5-12(4)10-13(9-11(2)3)14-7-6-8-15-13/h5,10-11H,1,6-9H2,2-4H3/b12-10+.
What are the key properties of 2-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)-1,3-dithiane?
2-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)-1,3-dithiane has a molecular weight of 242.45 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-2-methylbuta-1,3-dienyl]-2-(2-methylpropyl)-1,3-dithiane is sourced from PubChem (CID 10966714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).