3-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,5-dihydrothiophene 1-oxide

C20H32OS — CID 164597146

IUPAC3-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,5-dihydrothiophene 1-oxide
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC1C(C)=CCS1=O
InChIInChI=1S/C20H32OS/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-19(5)14-15-22(20)21/h8,10,12,14,20H,6-7,9,11,13,15H2,1-5H3/b17-10+,18-12+
InChIKeyFVWZWFJCYFSKDK-VZRGJMDUSA-N
MW320.54 g/mol
LogP5.87
Rot. Bonds8

About 3-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,5-dihydrothiophene 1-oxide

3-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,5-dihydrothiophene 1-oxide (PubChem CID 164597146) has the molecular formula C20H32OS and a molecular weight of 320.54 g/mol. Its IUPAC name is 3-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,5-dihydrothiophene 1-oxide.

Molecular Properties

Compound Name3-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,5-dihydrothiophene 1-oxide
PubChem CID164597146
Molecular FormulaC20H32OS
Molecular Weight320.54 g/mol
Exact Mass320.22
IUPAC Name3-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,5-dihydrothiophene 1-oxide
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC1C(C)=CCS1=O
InChIInChI=1S/C20H32OS/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-19(5)14-15-22(20)21/h8,10,12,14,20H,6-7,9,11,13,15H2,1-5H3/b17-10+,18-12+
InChIKeyFVWZWFJCYFSKDK-VZRGJMDUSA-N
XLogP5.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.54
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,5-dihydrothiophene 1-oxide with MolForge

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Related Compounds

(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphoric acid
CID 174586289
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
(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
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
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-chloro-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 118674631
2-(3,7-dimethylocta-2,6-dienyl)cyclohexane-1,3-dione
CID 70579950
1-[4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2,3-dihydrofuran-3-yl]pyrrolidine
CID 91317525
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphono dihydrogen phosphate
CID 173057958

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,5-dihydrothiophene 1-oxide?
The IUPAC name of 3-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,5-dihydrothiophene 1-oxide (CID 164597146) is 3-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,5-dihydrothiophene 1-oxide.
What is the SMILES notation for 3-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,5-dihydrothiophene 1-oxide?
The canonical SMILES for 3-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,5-dihydrothiophene 1-oxide is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1C(C)=CCS1=O.
What is the InChIKey of 3-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,5-dihydrothiophene 1-oxide?
The InChIKey is FVWZWFJCYFSKDK-VZRGJMDUSA-N. The full InChI is InChI=1S/C20H32OS/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-19(5)14-15-22(20)21/h8,10,12,14,20H,6-7,9,11,13,15H2,1-5H3/b17-10+,18-12+.
What are the key properties of 3-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,5-dihydrothiophene 1-oxide?
3-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,5-dihydrothiophene 1-oxide has a molecular weight of 320.54 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,5-dihydrothiophene 1-oxide is sourced from PubChem (CID 164597146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).