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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Related Compounds

2-(4-Prop-1-en-2-ylcyclohexen-1-yl)-1,3-dithiane
CID 85928606
Isobutyldithiopyrylmethan
CID 129890356
(E)-3-fluoro-7-methyl-5-methylidene-8-prop-2-enylsulfanyloct-3-ene
CID 89247481
tributyl-[(E)-3-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]prop-1-enyl]stannane
CID 11006072
6-Methylsulfanyl-6-propan-2-yl-2,5-dihydrothiopyran
CID 12669525
2-Cyclohex-3-en-1-yl-1,3-dithiane
CID 13087920
2-Methyl-2-(4-methylpent-3-enyl)-1,3-dithiane
CID 21772660
2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-1,3-dithiane
CID 92036263
Propyl-bis(4-thiopyryl)-methan
CID 129888892
Dithiopyrylpropylmethan
CID 129890424
2-(1,6-Dihydroazulen-6-yl)-1,3-dithiane
CID 134936234
4-ethenyl-2-propan-2-yl-3,6-dihydro-2H-thiopyran
CID 134945345

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).