3-bromo-2-chloro-5-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene

C17H21BrCl2S — CID 102836571

IUPAC3-bromo-2-chloro-5-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene
SMILESCC12CC3CC(C)(C1)CC(C(Cl)c1cc(Br)c(Cl)s1)(C3)C2
InChIInChI=1S/C17H21BrCl2S/c1-15-4-10-5-16(2,7-15)9-17(6-10,8-15)13(19)12-3-11(18)14(20)21-12/h3,10,13H,4-9H2,1-2H3
InChIKeyQAYSSYFROOBTFN-UHFFFAOYSA-N
MW408.23 g/mol
LogP7.44
Rot. Bonds2

About 3-bromo-2-chloro-5-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene

3-bromo-2-chloro-5-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene (PubChem CID 102836571) has the molecular formula C17H21BrCl2S and a molecular weight of 408.23 g/mol. Its IUPAC name is 3-bromo-2-chloro-5-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene.

Molecular Properties

Compound Name3-bromo-2-chloro-5-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene
PubChem CID102836571
Molecular FormulaC17H21BrCl2S
Molecular Weight408.23 g/mol
Exact Mass405.99
IUPAC Name3-bromo-2-chloro-5-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene
SMILESCC12CC3CC(C)(C1)CC(C(Cl)c1cc(Br)c(Cl)s1)(C3)C2
InChIInChI=1S/C17H21BrCl2S/c1-15-4-10-5-16(2,7-15)9-17(6-10,8-15)13(19)12-3-11(18)14(20)21-12/h3,10,13H,4-9H2,1-2H3
InChIKeyQAYSSYFROOBTFN-UHFFFAOYSA-N
XLogP7.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.23
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-2-chloro-5-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-5-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene?
The IUPAC name of 3-bromo-2-chloro-5-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene (CID 102836571) is 3-bromo-2-chloro-5-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene.
What is the SMILES notation for 3-bromo-2-chloro-5-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene?
The canonical SMILES for 3-bromo-2-chloro-5-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene is CC12CC3CC(C)(C1)CC(C(Cl)c1cc(Br)c(Cl)s1)(C3)C2.
What is the InChIKey of 3-bromo-2-chloro-5-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene?
The InChIKey is QAYSSYFROOBTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrCl2S/c1-15-4-10-5-16(2,7-15)9-17(6-10,8-15)13(19)12-3-11(18)14(20)21-12/h3,10,13H,4-9H2,1-2H3.
What are the key properties of 3-bromo-2-chloro-5-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene?
3-bromo-2-chloro-5-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene has a molecular weight of 408.23 g/mol, XLogP of 7.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-5-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene is sourced from PubChem (CID 102836571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).