3-bromo-4-iodo-2-(6-methyldodecan-6-yl)thiophene

C17H28BrIS — CID 146379342

IUPAC3-bromo-4-iodo-2-(6-methyldodecan-6-yl)thiophene
SMILESCCCCCCC(C)(CCCCC)c1scc(I)c1Br
InChIInChI=1S/C17H28BrIS/c1-4-6-8-10-12-17(3,11-9-7-5-2)16-15(18)14(19)13-20-16/h13H,4-12H2,1-3H3
InChIKeyPSROLMGVSJZSJR-UHFFFAOYSA-N
MW471.29 g/mol
LogP7.92
Rot. Bonds10

About 3-bromo-4-iodo-2-(6-methyldodecan-6-yl)thiophene

3-bromo-4-iodo-2-(6-methyldodecan-6-yl)thiophene (PubChem CID 146379342) has the molecular formula C17H28BrIS and a molecular weight of 471.29 g/mol. Its IUPAC name is 3-bromo-4-iodo-2-(6-methyldodecan-6-yl)thiophene.

Molecular Properties

Compound Name3-bromo-4-iodo-2-(6-methyldodecan-6-yl)thiophene
PubChem CID146379342
Molecular FormulaC17H28BrIS
Molecular Weight471.29 g/mol
Exact Mass470.01
IUPAC Name3-bromo-4-iodo-2-(6-methyldodecan-6-yl)thiophene
SMILESCCCCCCC(C)(CCCCC)c1scc(I)c1Br
InChIInChI=1S/C17H28BrIS/c1-4-6-8-10-12-17(3,11-9-7-5-2)16-15(18)14(19)13-20-16/h13H,4-12H2,1-3H3
InChIKeyPSROLMGVSJZSJR-UHFFFAOYSA-N
XLogP7.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.29
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-4-iodo-2-(6-methyldodecan-6-yl)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

2-bromo-4-iodo-5-(6-methyldodecan-6-yl)-1,3-thiazole
CID 146379768
2,4-dibromo-5-(6-methyldodecan-6-yl)-1,3-thiazole
CID 146379588
2-(6-methyltridecan-6-yl)thiophene
CID 139342178
3-(6-methylundecan-6-yl)thiophene
CID 129310347
5-(4-methyldecan-4-yl)-1,3-thiazole
CID 167193600
2-iodo-1-methyl-5-(6-methyldodecan-6-yl)pyrrole
CID 146377615
9-bromo-9-methylhenicosane
CID 155906452
1-bromo-3-(3-methylnonan-3-yl)benzene
CID 134535746
3-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole
CID 146377948
3-iodo-5-(6-methyldodecan-6-yl)-1H-pyrazole
CID 146377917
4-(5-methylundecan-5-yl)pyridine
CID 146178387
1,1,1-tribromononadecane
CID 118275809

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-iodo-2-(6-methyldodecan-6-yl)thiophene?
The IUPAC name of 3-bromo-4-iodo-2-(6-methyldodecan-6-yl)thiophene (CID 146379342) is 3-bromo-4-iodo-2-(6-methyldodecan-6-yl)thiophene.
What is the SMILES notation for 3-bromo-4-iodo-2-(6-methyldodecan-6-yl)thiophene?
The canonical SMILES for 3-bromo-4-iodo-2-(6-methyldodecan-6-yl)thiophene is CCCCCCC(C)(CCCCC)c1scc(I)c1Br.
What is the InChIKey of 3-bromo-4-iodo-2-(6-methyldodecan-6-yl)thiophene?
The InChIKey is PSROLMGVSJZSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrIS/c1-4-6-8-10-12-17(3,11-9-7-5-2)16-15(18)14(19)13-20-16/h13H,4-12H2,1-3H3.
What are the key properties of 3-bromo-4-iodo-2-(6-methyldodecan-6-yl)thiophene?
3-bromo-4-iodo-2-(6-methyldodecan-6-yl)thiophene has a molecular weight of 471.29 g/mol, XLogP of 7.92, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-iodo-2-(6-methyldodecan-6-yl)thiophene is sourced from PubChem (CID 146379342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).