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

C16H20BrClS — CID 113402769

IUPAC2-[bromo-(3-methyl-1-adamantyl)methyl]-3-chlorothiophene
SMILESCC12CC3CC(C1)CC(C(Br)c1sccc1Cl)(C3)C2
InChIInChI=1S/C16H20BrClS/c1-15-5-10-4-11(6-15)8-16(7-10,9-15)14(17)13-12(18)2-3-19-13/h2-3,10-11,14H,4-9H2,1H3
InChIKeyUGRGRKGUBDLJLG-UHFFFAOYSA-N
MW359.76 g/mol
LogP6.44
Rot. Bonds2

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

2-[bromo-(3-methyl-1-adamantyl)methyl]-3-chlorothiophene (PubChem CID 113402769) has the molecular formula C16H20BrClS and a molecular weight of 359.76 g/mol. Its IUPAC name is 2-[bromo-(3-methyl-1-adamantyl)methyl]-3-chlorothiophene.

Molecular Properties

Compound Name2-[bromo-(3-methyl-1-adamantyl)methyl]-3-chlorothiophene
PubChem CID113402769
Molecular FormulaC16H20BrClS
Molecular Weight359.76 g/mol
Exact Mass358.02
IUPAC Name2-[bromo-(3-methyl-1-adamantyl)methyl]-3-chlorothiophene
SMILESCC12CC3CC(C1)CC(C(Br)c1sccc1Cl)(C3)C2
InChIInChI=1S/C16H20BrClS/c1-15-5-10-4-11(6-15)8-16(7-10,9-15)14(17)13-12(18)2-3-19-13/h2-3,10-11,14H,4-9H2,1H3
InChIKeyUGRGRKGUBDLJLG-UHFFFAOYSA-N
XLogP6.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.76
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[bromo-(3-methyl-1-adamantyl)methyl]-3-chlorothiophene 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 2-[bromo-(3-methyl-1-adamantyl)methyl]-3-chlorothiophene?
The IUPAC name of 2-[bromo-(3-methyl-1-adamantyl)methyl]-3-chlorothiophene (CID 113402769) is 2-[bromo-(3-methyl-1-adamantyl)methyl]-3-chlorothiophene.
What is the SMILES notation for 2-[bromo-(3-methyl-1-adamantyl)methyl]-3-chlorothiophene?
The canonical SMILES for 2-[bromo-(3-methyl-1-adamantyl)methyl]-3-chlorothiophene is CC12CC3CC(C1)CC(C(Br)c1sccc1Cl)(C3)C2.
What is the InChIKey of 2-[bromo-(3-methyl-1-adamantyl)methyl]-3-chlorothiophene?
The InChIKey is UGRGRKGUBDLJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClS/c1-15-5-10-4-11(6-15)8-16(7-10,9-15)14(17)13-12(18)2-3-19-13/h2-3,10-11,14H,4-9H2,1H3.
What are the key properties of 2-[bromo-(3-methyl-1-adamantyl)methyl]-3-chlorothiophene?
2-[bromo-(3-methyl-1-adamantyl)methyl]-3-chlorothiophene has a molecular weight of 359.76 g/mol, XLogP of 6.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3-methyl-1-adamantyl)methyl]-3-chlorothiophene is sourced from PubChem (CID 113402769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).