3,4-ditert-butyl-2,5-dithiophen-2-ylthiophene

C20H24S3 — CID 15778420

IUPAC3,4-ditert-butyl-2,5-dithiophen-2-ylthiophene
SMILESCC(C)(C)c1c(-c2cccs2)sc(-c2cccs2)c1C(C)(C)C
InChIInChI=1S/C20H24S3/c1-19(2,3)15-16(20(4,5)6)18(14-10-8-12-22-14)23-17(15)13-9-7-11-21-13/h7-12H,1-6H3
InChIKeyXOIFPQRSOBFUEF-UHFFFAOYSA-N
MW360.61 g/mol
LogP7.80
Rot. Bonds2

About 3,4-ditert-butyl-2,5-dithiophen-2-ylthiophene

3,4-ditert-butyl-2,5-dithiophen-2-ylthiophene (PubChem CID 15778420) has the molecular formula C20H24S3 and a molecular weight of 360.61 g/mol. Its IUPAC name is 3,4-ditert-butyl-2,5-dithiophen-2-ylthiophene.

Molecular Properties

Compound Name3,4-ditert-butyl-2,5-dithiophen-2-ylthiophene
PubChem CID15778420
Molecular FormulaC20H24S3
Molecular Weight360.61 g/mol
Exact Mass360.10
IUPAC Name3,4-ditert-butyl-2,5-dithiophen-2-ylthiophene
SMILESCC(C)(C)c1c(-c2cccs2)sc(-c2cccs2)c1C(C)(C)C
InChIInChI=1S/C20H24S3/c1-19(2,3)15-16(20(4,5)6)18(14-10-8-12-22-14)23-17(15)13-9-7-11-21-13/h7-12H,1-6H3
InChIKeyXOIFPQRSOBFUEF-UHFFFAOYSA-N
XLogP7.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.61
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dithiophen-2-ylthiophene-3,4-dithiol
CID 101208801
4,5-dithiophen-2-yl-1,3-dithiol-2-one
CID 15811354
5,7-dithiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine
CID 69411648
2-[3-(4-tert-butylphenyl)phenyl]thiophene
CID 174720161
2,5-dithiophen-2-ylthiophene;ethane
CID 169103820
2,3-dibromo-5,7-dithiophen-2-ylthieno[3,4-b]pyrazine
CID 71722248
3,6-dibromo-2,5-dithiophen-2-ylthieno[3,2-b]thiophene
CID 100972748
3-bromo-2-(4-tert-butylphenyl)-5-thiophen-2-ylthiophene
CID 89484063
2-[3-(3,5-dithiophen-2-ylphenyl)-5-thiophen-2-ylphenyl]thiophene
CID 25194793
3-methoxy-2-thiophen-2-ylthiophene
CID 18353954
9-methyl-2,7-dithiophen-2-ylcarbazole
CID 102153776
2-tert-butyl-6-thiophen-2-ylpyridine
CID 15128602

Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-2,5-dithiophen-2-ylthiophene?
The IUPAC name of 3,4-ditert-butyl-2,5-dithiophen-2-ylthiophene (CID 15778420) is 3,4-ditert-butyl-2,5-dithiophen-2-ylthiophene.
What is the SMILES notation for 3,4-ditert-butyl-2,5-dithiophen-2-ylthiophene?
The canonical SMILES for 3,4-ditert-butyl-2,5-dithiophen-2-ylthiophene is CC(C)(C)c1c(-c2cccs2)sc(-c2cccs2)c1C(C)(C)C.
What is the InChIKey of 3,4-ditert-butyl-2,5-dithiophen-2-ylthiophene?
The InChIKey is XOIFPQRSOBFUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24S3/c1-19(2,3)15-16(20(4,5)6)18(14-10-8-12-22-14)23-17(15)13-9-7-11-21-13/h7-12H,1-6H3.
What are the key properties of 3,4-ditert-butyl-2,5-dithiophen-2-ylthiophene?
3,4-ditert-butyl-2,5-dithiophen-2-ylthiophene has a molecular weight of 360.61 g/mol, XLogP of 7.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-2,5-dithiophen-2-ylthiophene is sourced from PubChem (CID 15778420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).