lithium 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2H-thiophen-5-ide 1,1-dioxide

C15H23LiO2S — CID 10333557

IUPAClithium 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2H-thiophen-5-ide 1,1-dioxide
SMILESCC(C)=CCC/C(C)=C/C[C-]1C(C)=CCS1(=O)=O.[Li+]
InChIInChI=1S/C15H23O2S.Li/c1-12(2)6-5-7-13(3)8-9-15-14(4)10-11-18(15,16)17;/h6,8,10H,5,7,9,11H2,1-4H3;/q-1;+1/b13-8+;
InChIKeyPKARONHYPXGZAT-FNXZNAJJSA-N
MW274.35 g/mol
LogP0.98
Rot. Bonds5

About lithium 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2H-thiophen-5-ide 1,1-dioxide

lithium 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2H-thiophen-5-ide 1,1-dioxide (PubChem CID 10333557) has the molecular formula C15H23LiO2S and a molecular weight of 274.35 g/mol. Its IUPAC name is lithium 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2H-thiophen-5-ide 1,1-dioxide.

Molecular Properties

Compound Namelithium 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2H-thiophen-5-ide 1,1-dioxide
PubChem CID10333557
Molecular FormulaC15H23LiO2S
Molecular Weight274.35 g/mol
Exact Mass274.16
IUPAC Namelithium 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2H-thiophen-5-ide 1,1-dioxide
SMILESCC(C)=CCC/C(C)=C/C[C-]1C(C)=CCS1(=O)=O.[Li+]
InChIInChI=1S/C15H23O2S.Li/c1-12(2)6-5-7-13(3)8-9-15-14(4)10-11-18(15,16)17;/h6,8,10H,5,7,9,11H2,1-4H3;/q-1;+1/b13-8+;
InChIKeyPKARONHYPXGZAT-FNXZNAJJSA-N
XLogP0.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze lithium 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2H-thiophen-5-ide 1,1-dioxide with MolForge

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Launch Full Analysis

Related Compounds

3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5-dihydrothiophene 1,1-dioxide
CID 164597144
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
carbon dioxide;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174737986
2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopent-2-en-1-one
CID 132508959
2-(3,7-dimethylocta-2,6-dienyl)-3,6-dimethylcyclohex-3-ene-1-carbaldehyde
CID 123323171
5-(3,7-dimethylocta-2,6-dienyl)-4,6-dimethylcyclohex-3-ene-1-carbaldehyde
CID 123941390
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methylbenzenesulfonate
CID 71736880
3-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,5-dihydrothiophene 1-oxide
CID 164597146
(6E,10E,15E)-2,6,10,16,20-pentamethylhenicosa-2,6,10,15,19-pentaene
CID 58662859

Frequently Asked Questions

What is the IUPAC name of lithium 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2H-thiophen-5-ide 1,1-dioxide?
The IUPAC name of lithium 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2H-thiophen-5-ide 1,1-dioxide (CID 10333557) is lithium 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2H-thiophen-5-ide 1,1-dioxide.
What is the SMILES notation for lithium 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2H-thiophen-5-ide 1,1-dioxide?
The canonical SMILES for lithium 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2H-thiophen-5-ide 1,1-dioxide is CC(C)=CCC/C(C)=C/C[C-]1C(C)=CCS1(=O)=O.[Li+].
What is the InChIKey of lithium 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2H-thiophen-5-ide 1,1-dioxide?
The InChIKey is PKARONHYPXGZAT-FNXZNAJJSA-N. The full InChI is InChI=1S/C15H23O2S.Li/c1-12(2)6-5-7-13(3)8-9-15-14(4)10-11-18(15,16)17;/h6,8,10H,5,7,9,11H2,1-4H3;/q-1;+1/b13-8+;.
What are the key properties of lithium 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2H-thiophen-5-ide 1,1-dioxide?
lithium 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2H-thiophen-5-ide 1,1-dioxide has a molecular weight of 274.35 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2H-thiophen-5-ide 1,1-dioxide is sourced from PubChem (CID 10333557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).