3,4-dibutyl-2,5-dithiophen-2-ylthiophene

C20H24S3 — CID 4120443

IUPAC3,4-dibutyl-2,5-dithiophen-2-ylthiophene
SMILESCCCCc1c(-c2cccs2)sc(-c2cccs2)c1CCCC
InChIInChI=1S/C20H24S3/c1-3-5-9-15-16(10-6-4-2)20(18-12-8-14-22-18)23-19(15)17-11-7-13-21-17/h7-8,11-14H,3-6,9-10H2,1-2H3
InChIKeyQTYUVJQQHLIDNI-UHFFFAOYSA-N
MW360.61 g/mol
LogP7.89
Rot. Bonds8

About 3,4-dibutyl-2,5-dithiophen-2-ylthiophene

3,4-dibutyl-2,5-dithiophen-2-ylthiophene (PubChem CID 4120443) has the molecular formula C20H24S3 and a molecular weight of 360.61 g/mol. Its IUPAC name is 3,4-dibutyl-2,5-dithiophen-2-ylthiophene.

Molecular Properties

Compound Name3,4-dibutyl-2,5-dithiophen-2-ylthiophene
PubChem CID4120443
Molecular FormulaC20H24S3
Molecular Weight360.61 g/mol
Exact Mass360.10
IUPAC Name3,4-dibutyl-2,5-dithiophen-2-ylthiophene
SMILESCCCCc1c(-c2cccs2)sc(-c2cccs2)c1CCCC
InChIInChI=1S/C20H24S3/c1-3-5-9-15-16(10-6-4-2)20(18-12-8-14-22-18)23-19(15)17-11-7-13-21-17/h7-8,11-14H,3-6,9-10H2,1-2H3
InChIKeyQTYUVJQQHLIDNI-UHFFFAOYSA-N
XLogP7.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.61
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibutyl-2,5-dithiophen-2-ylthiophene?
The IUPAC name of 3,4-dibutyl-2,5-dithiophen-2-ylthiophene (CID 4120443) is 3,4-dibutyl-2,5-dithiophen-2-ylthiophene.
What is the SMILES notation for 3,4-dibutyl-2,5-dithiophen-2-ylthiophene?
The canonical SMILES for 3,4-dibutyl-2,5-dithiophen-2-ylthiophene is CCCCc1c(-c2cccs2)sc(-c2cccs2)c1CCCC.
What is the InChIKey of 3,4-dibutyl-2,5-dithiophen-2-ylthiophene?
The InChIKey is QTYUVJQQHLIDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24S3/c1-3-5-9-15-16(10-6-4-2)20(18-12-8-14-22-18)23-19(15)17-11-7-13-21-17/h7-8,11-14H,3-6,9-10H2,1-2H3.
What are the key properties of 3,4-dibutyl-2,5-dithiophen-2-ylthiophene?
3,4-dibutyl-2,5-dithiophen-2-ylthiophene has a molecular weight of 360.61 g/mol, XLogP of 7.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibutyl-2,5-dithiophen-2-ylthiophene is sourced from PubChem (CID 4120443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).