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

C17H21Br2ClS — CID 102837057

IUPAC3-bromo-5-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-2-chlorothiophene
SMILESCC12CC3CC(C)(C1)CC(C(Br)c1cc(Br)c(Cl)s1)(C3)C2
InChIInChI=1S/C17H21Br2ClS/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
InChIKeyDCFYXUOOAOSPEA-UHFFFAOYSA-N
MW452.68 g/mol
LogP7.60
Rot. Bonds2

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

3-bromo-5-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-2-chlorothiophene (PubChem CID 102837057) has the molecular formula C17H21Br2ClS and a molecular weight of 452.68 g/mol. Its IUPAC name is 3-bromo-5-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-2-chlorothiophene.

Molecular Properties

Compound Name3-bromo-5-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-2-chlorothiophene
PubChem CID102837057
Molecular FormulaC17H21Br2ClS
Molecular Weight452.68 g/mol
Exact Mass449.94
IUPAC Name3-bromo-5-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-2-chlorothiophene
SMILESCC12CC3CC(C)(C1)CC(C(Br)c1cc(Br)c(Cl)s1)(C3)C2
InChIInChI=1S/C17H21Br2ClS/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
InChIKeyDCFYXUOOAOSPEA-UHFFFAOYSA-N
XLogP7.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-5-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-2-chlorothiophene 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

3-bromo-5-[bromo-(3-methyl-1-adamantyl)methyl]-2-chlorothiophene
CID 102836935
3-bromo-2-chloro-5-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene
CID 102836571
5-[1-adamantyl(bromo)methyl]-3-bromo-2-chlorothiophene
CID 102836789
2-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-3,5-dimethylthiophene
CID 81163831
(4,5-dibromothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanamine
CID 80533489
3-bromo-2-[chloro-(3,5-dimethyl-1-adamantyl)methyl]-5-methylthiophene
CID 79999316
2,5-dichloro-3-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene
CID 79999102
1-(5-chlorothiophen-2-yl)-1-(3,5-dimethyl-1-adamantyl)-N-methylmethanamine
CID 79999928
3-bromo-5-[1-bromo-2-(1-methylcyclopropyl)ethyl]-2-chlorothiophene
CID 131002567
1-(4-bromo-5-chlorothiophen-2-yl)-N-methylethanamine
CID 102828282
3-bromo-5-(1-bromo-2,2-dimethylpropyl)-2-chlorothiophene
CID 102837073
3-bromo-5-[bromo(cyclooctyl)methyl]-2-chlorothiophene
CID 102836764

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-2-chlorothiophene?
The IUPAC name of 3-bromo-5-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-2-chlorothiophene (CID 102837057) is 3-bromo-5-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-2-chlorothiophene.
What is the SMILES notation for 3-bromo-5-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-2-chlorothiophene?
The canonical SMILES for 3-bromo-5-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-2-chlorothiophene is CC12CC3CC(C)(C1)CC(C(Br)c1cc(Br)c(Cl)s1)(C3)C2.
What is the InChIKey of 3-bromo-5-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-2-chlorothiophene?
The InChIKey is DCFYXUOOAOSPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Br2ClS/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-5-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-2-chlorothiophene?
3-bromo-5-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-2-chlorothiophene has a molecular weight of 452.68 g/mol, XLogP of 7.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-2-chlorothiophene is sourced from PubChem (CID 102837057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).