5-(3,3-dimethylbut-1-ynyl)thieno[2,3-b]thiophene

C12H12S2 — CID 609657

IUPAC5-(3,3-dimethylbut-1-ynyl)thieno[2,3-b]thiophene
SMILESCC(C)(C)C#Cc1cc2ccsc2s1
InChIInChI=1S/C12H12S2/c1-12(2,3)6-4-10-8-9-5-7-13-11(9)14-10/h5,7-8H,1-3H3
InChIKeyKFPHKOUQMLIVKA-UHFFFAOYSA-N
MW220.36 g/mol
LogP4.36
Rot. Bonds

About 5-(3,3-dimethylbut-1-ynyl)thieno[2,3-b]thiophene

5-(3,3-dimethylbut-1-ynyl)thieno[2,3-b]thiophene (PubChem CID 609657) has the molecular formula C12H12S2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)thieno[2,3-b]thiophene.

Molecular Properties

Compound Name5-(3,3-dimethylbut-1-ynyl)thieno[2,3-b]thiophene
PubChem CID609657
Molecular FormulaC12H12S2
Molecular Weight220.36 g/mol
Exact Mass220.04
IUPAC Name5-(3,3-dimethylbut-1-ynyl)thieno[2,3-b]thiophene
SMILESCC(C)(C)C#Cc1cc2ccsc2s1
InChIInChI=1S/C12H12S2/c1-12(2,3)6-4-10-8-9-5-7-13-11(9)14-10/h5,7-8H,1-3H3
InChIKeyKFPHKOUQMLIVKA-UHFFFAOYSA-N
XLogP4.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Thieno[2,3-b]thiophene
CID 136062
3,3'-Dimethyl-2,2'-bithiophenyl
CID 642334
3,4-Dimethylthieno(2,3-b)thiophene
CID 2820119
2-(2-Phenylethynyl)-5-(2-thienyl)thiophene
CID 14454663
Selenolo(3,4-b)thiophene
CID 144630
Butenylbithiophene
CID 54346500
Thieno[3,4-b]thiophene
CID 520171
Thieno[2,3-b]thiophene, 2-ethyl-
CID 592818
2-Methylthieno[2,3-b]thiophene
CID 12815353
5'-Ethylsulfanyl-[2,3']Bithiophenyl
CID 44392669
Thieno(2,3-b)thiophene, 3-methyl-
CID 137172
5-Fluoro-3-methylthieno[2,3-b]thiophene
CID 129149119

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbut-1-ynyl)thieno[2,3-b]thiophene?
The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)thieno[2,3-b]thiophene (CID 609657) is 5-(3,3-dimethylbut-1-ynyl)thieno[2,3-b]thiophene.
What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)thieno[2,3-b]thiophene?
The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)thieno[2,3-b]thiophene is CC(C)(C)C#Cc1cc2ccsc2s1.
What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)thieno[2,3-b]thiophene?
The InChIKey is KFPHKOUQMLIVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12S2/c1-12(2,3)6-4-10-8-9-5-7-13-11(9)14-10/h5,7-8H,1-3H3.
What are the key properties of 5-(3,3-dimethylbut-1-ynyl)thieno[2,3-b]thiophene?
5-(3,3-dimethylbut-1-ynyl)thieno[2,3-b]thiophene has a molecular weight of 220.36 g/mol, XLogP of 4.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbut-1-ynyl)thieno[2,3-b]thiophene is sourced from PubChem (CID 609657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).