3,6-dihexyl-2,5-dimethylthieno[3,2-b]thiophene

C20H32S2 — CID 59265645

IUPAC3,6-dihexyl-2,5-dimethylthieno[3,2-b]thiophene
SMILESCCCCCCc1c(C)sc2c(CCCCCC)c(C)sc12
InChIInChI=1S/C20H32S2/c1-5-7-9-11-13-17-15(3)21-20-18(14-12-10-8-6-2)16(4)22-19(17)20/h5-14H2,1-4H3
InChIKeyYHXGXPFHJFWBRK-UHFFFAOYSA-N
MW336.61 g/mol
LogP7.83
Rot. Bonds10

About 3,6-dihexyl-2,5-dimethylthieno[3,2-b]thiophene

3,6-dihexyl-2,5-dimethylthieno[3,2-b]thiophene (PubChem CID 59265645) has the molecular formula C20H32S2 and a molecular weight of 336.61 g/mol. Its IUPAC name is 3,6-dihexyl-2,5-dimethylthieno[3,2-b]thiophene.

Molecular Properties

Compound Name3,6-dihexyl-2,5-dimethylthieno[3,2-b]thiophene
PubChem CID59265645
Molecular FormulaC20H32S2
Molecular Weight336.61 g/mol
Exact Mass336.19
IUPAC Name3,6-dihexyl-2,5-dimethylthieno[3,2-b]thiophene
SMILESCCCCCCc1c(C)sc2c(CCCCCC)c(C)sc12
InChIInChI=1S/C20H32S2/c1-5-7-9-11-13-17-15(3)21-20-18(14-12-10-8-6-2)16(4)22-19(17)20/h5-14H2,1-4H3
InChIKeyYHXGXPFHJFWBRK-UHFFFAOYSA-N
XLogP7.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.61
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,10-didodecyl-4,11-dimethyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene
CID 130376549
1,6-didecyl-7-methyl-2-(5-methylthiophen-2-yl)-[1]benzothiolo[7,6-g][1]benzothiole
CID 90352310
2,5-dibromo-3,4-didecylthiophene
CID 59856343
7,16-di(heptadecyl)-2,6,11-trimethyl-15-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane
CID 161075629
4-methyl-11-[5-[5-[5-(5-methyl-3-tridecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-tridecylthiophen-2-yl]-5,12-di(tridecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 58084273
5,12-di(heptadecyl)-4-[4-heptadecyl-5-[5-[5-(3-heptadecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-11-methyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 58084266
2-heptyl-5-methyl-1,3,4-thiadiazole
CID 139417384
3-heptyl-7-hexyl-4,6-dimethyldibenzothiophene
CID 118460566
2,5-bis(4,5-dimethylthiophen-2-yl)-3,4-dihexylthiophene
CID 58730139
2,6-dibromo-4,8-didecylthieno[2,3-f][1]benzothiole
CID 68810648
2-butyl-4-ethyl-5,6-diheptyl-3-propylphenol
CID 139832101
2,3-di(icosyl)bicyclo[2.2.0]hexa-1(4),2,5-triene
CID 175202039

Frequently Asked Questions

What is the IUPAC name of 3,6-dihexyl-2,5-dimethylthieno[3,2-b]thiophene?
The IUPAC name of 3,6-dihexyl-2,5-dimethylthieno[3,2-b]thiophene (CID 59265645) is 3,6-dihexyl-2,5-dimethylthieno[3,2-b]thiophene.
What is the SMILES notation for 3,6-dihexyl-2,5-dimethylthieno[3,2-b]thiophene?
The canonical SMILES for 3,6-dihexyl-2,5-dimethylthieno[3,2-b]thiophene is CCCCCCc1c(C)sc2c(CCCCCC)c(C)sc12.
What is the InChIKey of 3,6-dihexyl-2,5-dimethylthieno[3,2-b]thiophene?
The InChIKey is YHXGXPFHJFWBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32S2/c1-5-7-9-11-13-17-15(3)21-20-18(14-12-10-8-6-2)16(4)22-19(17)20/h5-14H2,1-4H3.
What are the key properties of 3,6-dihexyl-2,5-dimethylthieno[3,2-b]thiophene?
3,6-dihexyl-2,5-dimethylthieno[3,2-b]thiophene has a molecular weight of 336.61 g/mol, XLogP of 7.83, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihexyl-2,5-dimethylthieno[3,2-b]thiophene is sourced from PubChem (CID 59265645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).