Molecule ID: 194166

IUPAC Name: 6-(3,7,11,15,19,23-hexamethyltetracosyl)-5-methylsulfanyl-1-benzothiophene-4,7-dione

Description: The molecule is a 1-benzothiophene that is 1-benzothiophene-4,7-dione bearing additional methylthio and 3,7,11,15,19,23-hexamethyltetracosyl substituents at positions 5 and 6 respectively. Isolated from Caldariella acidophila. It has a role as a metabolite. It is a member of 1-benzothiophenes, an organic sulfide and a member of p-quinones.

SMILES: CSC1=C(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)c2sccc2C1=O

SELFIES: [C][S][C][=C][Branch2][Ring2][O][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][Ring2][Ring2][Branch2][=O]

InChI: InChI=1S/C39H66O2S2/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-37(41)39-35(26-27-43-39)36(40)38(34)42-8/h26-33H,9-25H2,1-8H3

Molecular Properties:
- Polar Surface Area: 87.7 Ų
- LogP: 16.4