5-[1-bromo-2-(4-methylphenyl)ethyl]thieno[3,2-b]thiophene

C15H13BrS2 — CID 80739568

IUPAC5-[1-bromo-2-(4-methylphenyl)ethyl]thieno[3,2-b]thiophene
SMILESCc1ccc(CC(Br)c2cc3sccc3s2)cc1
InChIInChI=1S/C15H13BrS2/c1-10-2-4-11(5-3-10)8-12(16)14-9-15-13(18-14)6-7-17-15/h2-7,9,12H,8H2,1H3
InChIKeyMZSPDTMHOVEJGL-UHFFFAOYSA-N
MW337.31 g/mol
LogP5.95
Rot. Bonds3

About 5-[1-bromo-2-(4-methylphenyl)ethyl]thieno[3,2-b]thiophene

5-[1-bromo-2-(4-methylphenyl)ethyl]thieno[3,2-b]thiophene (PubChem CID 80739568) has the molecular formula C15H13BrS2 and a molecular weight of 337.31 g/mol. Its IUPAC name is 5-[1-bromo-2-(4-methylphenyl)ethyl]thieno[3,2-b]thiophene.

Molecular Properties

Compound Name5-[1-bromo-2-(4-methylphenyl)ethyl]thieno[3,2-b]thiophene
PubChem CID80739568
Molecular FormulaC15H13BrS2
Molecular Weight337.31 g/mol
Exact Mass335.96
IUPAC Name5-[1-bromo-2-(4-methylphenyl)ethyl]thieno[3,2-b]thiophene
SMILESCc1ccc(CC(Br)c2cc3sccc3s2)cc1
InChIInChI=1S/C15H13BrS2/c1-10-2-4-11(5-3-10)8-12(16)14-9-15-13(18-14)6-7-17-15/h2-7,9,12H,8H2,1H3
InChIKeyMZSPDTMHOVEJGL-UHFFFAOYSA-N
XLogP5.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.31
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[1-bromo-2-(4-methylphenyl)ethyl]thieno[3,2-b]thiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[chloro-(4-methylphenyl)methyl]thieno[3,2-b]thiophene
CID 80744734
5-[bromo-(3,4-dimethylphenyl)methyl]thieno[3,2-b]thiophene
CID 80745931
[4-(2-methylpropyl)phenyl]-thieno[3,2-b]thiophen-5-ylmethanol
CID 80744923
4-(2-bromo-2-thieno[3,2-b]thiophen-5-ylethyl)-3-chloropyridine
CID 112656055
1-thieno[3,2-b]thiophen-5-yl-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 80738455
2-(3-bromo-4-fluorophenyl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylethanamine
CID 115818614
(4-bromo-2,5-dimethylphenyl)-thieno[3,2-b]thiophen-5-ylmethanamine
CID 80745335
2-(3-bromothiophen-2-yl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylethanamine
CID 115848986
5-[bromo-(3,4-dimethoxyphenyl)methyl]thieno[3,2-b]thiophene
CID 80745040
1-(2,5-dimethylphenyl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylmethanamine
CID 80734021
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-thieno[3,2-b]thiophen-5-ylethanol
CID 115826177
N-ethyl-2-(5-methyl-2-pyridinyl)-1-thieno[3,2-b]thiophen-5-ylethanamine
CID 80745597

Frequently Asked Questions

What is the IUPAC name of 5-[1-bromo-2-(4-methylphenyl)ethyl]thieno[3,2-b]thiophene?
The IUPAC name of 5-[1-bromo-2-(4-methylphenyl)ethyl]thieno[3,2-b]thiophene (CID 80739568) is 5-[1-bromo-2-(4-methylphenyl)ethyl]thieno[3,2-b]thiophene.
What is the SMILES notation for 5-[1-bromo-2-(4-methylphenyl)ethyl]thieno[3,2-b]thiophene?
The canonical SMILES for 5-[1-bromo-2-(4-methylphenyl)ethyl]thieno[3,2-b]thiophene is Cc1ccc(CC(Br)c2cc3sccc3s2)cc1.
What is the InChIKey of 5-[1-bromo-2-(4-methylphenyl)ethyl]thieno[3,2-b]thiophene?
The InChIKey is MZSPDTMHOVEJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrS2/c1-10-2-4-11(5-3-10)8-12(16)14-9-15-13(18-14)6-7-17-15/h2-7,9,12H,8H2,1H3.
What are the key properties of 5-[1-bromo-2-(4-methylphenyl)ethyl]thieno[3,2-b]thiophene?
5-[1-bromo-2-(4-methylphenyl)ethyl]thieno[3,2-b]thiophene has a molecular weight of 337.31 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-bromo-2-(4-methylphenyl)ethyl]thieno[3,2-b]thiophene is sourced from PubChem (CID 80739568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).