5-[bromo-(3,4-dimethylphenyl)methyl]thieno[3,2-b]thiophene

C15H13BrS2 — CID 80745931

IUPAC5-[bromo-(3,4-dimethylphenyl)methyl]thieno[3,2-b]thiophene
SMILESCc1ccc(C(Br)c2cc3sccc3s2)cc1C
InChIInChI=1S/C15H13BrS2/c1-9-3-4-11(7-10(9)2)15(16)14-8-13-12(18-14)5-6-17-13/h3-8,15H,1-2H3
InChIKeyUZLGLPCJMPVMMA-UHFFFAOYSA-N
MW337.31 g/mol
LogP6.06
Rot. Bonds2

About 5-[bromo-(3,4-dimethylphenyl)methyl]thieno[3,2-b]thiophene

5-[bromo-(3,4-dimethylphenyl)methyl]thieno[3,2-b]thiophene (PubChem CID 80745931) has the molecular formula C15H13BrS2 and a molecular weight of 337.31 g/mol. Its IUPAC name is 5-[bromo-(3,4-dimethylphenyl)methyl]thieno[3,2-b]thiophene.

Molecular Properties

Compound Name5-[bromo-(3,4-dimethylphenyl)methyl]thieno[3,2-b]thiophene
PubChem CID80745931
Molecular FormulaC15H13BrS2
Molecular Weight337.31 g/mol
Exact Mass335.96
IUPAC Name5-[bromo-(3,4-dimethylphenyl)methyl]thieno[3,2-b]thiophene
SMILESCc1ccc(C(Br)c2cc3sccc3s2)cc1C
InChIInChI=1S/C15H13BrS2/c1-9-3-4-11(7-10(9)2)15(16)14-8-13-12(18-14)5-6-17-13/h3-8,15H,1-2H3
InChIKeyUZLGLPCJMPVMMA-UHFFFAOYSA-N
XLogP6.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.31
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[bromo-(3,4-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene
CID 80745040
N-[(3,4-dimethylphenyl)-thieno[3,2-b]thiophen-5-ylmethyl]ethanamine
CID 80734490
7-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 80739008
2-[bromo-(3,4-dimethylphenyl)methyl]-3-methylthiophene
CID 63435676
6-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-chromene
CID 80739025
5-[chloro-(4-methylphenyl)methyl]thieno[3,2-b]thiophene
CID 80744734
5-[1-bromo-2-(4-methylphenyl)ethyl]thieno[3,2-b]thiophene
CID 80739568
5-[bromo-(2,5-dichlorothiophen-3-yl)methyl]thieno[3,2-b]thiophene
CID 80744838
(4-bromophenyl)-thieno[3,2-b]thiophen-5-ylmethanamine
CID 80733537
5-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]thieno[3,2-b]thiophene
CID 103396524
5-[bromo-(2-chloro-4,5-difluorophenyl)methyl]thieno[3,2-b]thiophene
CID 107477680
4-(1-bromo-1-thieno[3,2-b]thiophen-5-ylpropan-2-yl)pyridine
CID 80739254

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(3,4-dimethylphenyl)methyl]thieno[3,2-b]thiophene?
The IUPAC name of 5-[bromo-(3,4-dimethylphenyl)methyl]thieno[3,2-b]thiophene (CID 80745931) is 5-[bromo-(3,4-dimethylphenyl)methyl]thieno[3,2-b]thiophene.
What is the SMILES notation for 5-[bromo-(3,4-dimethylphenyl)methyl]thieno[3,2-b]thiophene?
The canonical SMILES for 5-[bromo-(3,4-dimethylphenyl)methyl]thieno[3,2-b]thiophene is Cc1ccc(C(Br)c2cc3sccc3s2)cc1C.
What is the InChIKey of 5-[bromo-(3,4-dimethylphenyl)methyl]thieno[3,2-b]thiophene?
The InChIKey is UZLGLPCJMPVMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrS2/c1-9-3-4-11(7-10(9)2)15(16)14-8-13-12(18-14)5-6-17-13/h3-8,15H,1-2H3.
What are the key properties of 5-[bromo-(3,4-dimethylphenyl)methyl]thieno[3,2-b]thiophene?
5-[bromo-(3,4-dimethylphenyl)methyl]thieno[3,2-b]thiophene has a molecular weight of 337.31 g/mol, XLogP of 6.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(3,4-dimethylphenyl)methyl]thieno[3,2-b]thiophene is sourced from PubChem (CID 80745931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).