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

C15H17Br2ClS — CID 102836789

IUPAC5-[1-adamantyl(bromo)methyl]-3-bromo-2-chlorothiophene
SMILESClc1sc(C(Br)C23CC4CC(CC(C4)C2)C3)cc1Br
InChIInChI=1S/C15H17Br2ClS/c16-11-4-12(19-14(11)18)13(17)15-5-8-1-9(6-15)3-10(2-8)7-15/h4,8-10,13H,1-3,5-7H2
InChIKeyQIHQDLQKZKYJIP-UHFFFAOYSA-N
MW424.63 g/mol
LogP6.82
Rot. Bonds2

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

5-[1-adamantyl(bromo)methyl]-3-bromo-2-chlorothiophene (PubChem CID 102836789) has the molecular formula C15H17Br2ClS and a molecular weight of 424.63 g/mol. Its IUPAC name is 5-[1-adamantyl(bromo)methyl]-3-bromo-2-chlorothiophene.

Molecular Properties

Compound Name5-[1-adamantyl(bromo)methyl]-3-bromo-2-chlorothiophene
PubChem CID102836789
Molecular FormulaC15H17Br2ClS
Molecular Weight424.63 g/mol
Exact Mass421.91
IUPAC Name5-[1-adamantyl(bromo)methyl]-3-bromo-2-chlorothiophene
SMILESClc1sc(C(Br)C23CC4CC(CC(C4)C2)C3)cc1Br
InChIInChI=1S/C15H17Br2ClS/c16-11-4-12(19-14(11)18)13(17)15-5-8-1-9(6-15)3-10(2-8)7-15/h4,8-10,13H,1-3,5-7H2
InChIKeyQIHQDLQKZKYJIP-UHFFFAOYSA-N
XLogP6.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[1-adamantyl(bromo)methyl]-3-bromo-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-5-[bromo-(3,5-dimethyl-1-adamantyl)methyl]-2-chlorothiophene
CID 102837057
3-bromo-2-chloro-5-[chloro-(3,5-dimethyl-1-adamantyl)methyl]thiophene
CID 102836571
3-bromo-5-[bromo(cyclooctyl)methyl]-2-chlorothiophene
CID 102836764
3-bromo-5-(1-bromo-2,2-difluoroethyl)-2-chlorothiophene
CID 103514684
2,3-dibromo-5-[bromo-(4-bromo-5-chlorothiophen-2-yl)methyl]thiophene
CID 102836981
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
1-(1-adamantyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine
CID 80532686
3-[1-adamantyl(bromo)methyl]-2,5-dimethylthiophene
CID 63440372
3-bromo-2-chloro-5-[chloro(cyclooctyl)methyl]thiophene
CID 102836286

Frequently Asked Questions

What is the IUPAC name of 5-[1-adamantyl(bromo)methyl]-3-bromo-2-chlorothiophene?
The IUPAC name of 5-[1-adamantyl(bromo)methyl]-3-bromo-2-chlorothiophene (CID 102836789) is 5-[1-adamantyl(bromo)methyl]-3-bromo-2-chlorothiophene.
What is the SMILES notation for 5-[1-adamantyl(bromo)methyl]-3-bromo-2-chlorothiophene?
The canonical SMILES for 5-[1-adamantyl(bromo)methyl]-3-bromo-2-chlorothiophene is Clc1sc(C(Br)C23CC4CC(CC(C4)C2)C3)cc1Br.
What is the InChIKey of 5-[1-adamantyl(bromo)methyl]-3-bromo-2-chlorothiophene?
The InChIKey is QIHQDLQKZKYJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2ClS/c16-11-4-12(19-14(11)18)13(17)15-5-8-1-9(6-15)3-10(2-8)7-15/h4,8-10,13H,1-3,5-7H2.
What are the key properties of 5-[1-adamantyl(bromo)methyl]-3-bromo-2-chlorothiophene?
5-[1-adamantyl(bromo)methyl]-3-bromo-2-chlorothiophene has a molecular weight of 424.63 g/mol, XLogP of 6.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-adamantyl(bromo)methyl]-3-bromo-2-chlorothiophene is sourced from PubChem (CID 102836789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).