2-[2-(1-adamantyl)-1-bromoethyl]-3-chlorothiophene

C16H20BrClS — CID 80531682

IUPAC2-[2-(1-adamantyl)-1-bromoethyl]-3-chlorothiophene
SMILESClc1ccsc1C(Br)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H20BrClS/c17-13(15-14(18)1-2-19-15)9-16-6-10-3-11(7-16)5-12(4-10)8-16/h1-2,10-13H,3-9H2
InChIKeyYSZBNYRFQUYTQQ-UHFFFAOYSA-N
MW359.76 g/mol
LogP6.44
Rot. Bonds3

About 2-[2-(1-adamantyl)-1-bromoethyl]-3-chlorothiophene

2-[2-(1-adamantyl)-1-bromoethyl]-3-chlorothiophene (PubChem CID 80531682) has the molecular formula C16H20BrClS and a molecular weight of 359.76 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)-1-bromoethyl]-3-chlorothiophene.

Molecular Properties

Compound Name2-[2-(1-adamantyl)-1-bromoethyl]-3-chlorothiophene
PubChem CID80531682
Molecular FormulaC16H20BrClS
Molecular Weight359.76 g/mol
Exact Mass358.02
IUPAC Name2-[2-(1-adamantyl)-1-bromoethyl]-3-chlorothiophene
SMILESClc1ccsc1C(Br)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H20BrClS/c17-13(15-14(18)1-2-19-15)9-16-6-10-3-11(7-16)5-12(4-10)8-16/h1-2,10-13H,3-9H2
InChIKeyYSZBNYRFQUYTQQ-UHFFFAOYSA-N
XLogP6.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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-[2-(1-adamantyl)-1-bromoethyl]-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

Related Compounds

2-(1-adamantyl)-1-(3-chlorothiophen-2-yl)ethanamine
CID 80529894
2-[1-bromo-2-(1-methoxycyclobutyl)ethyl]-3-chlorothiophene
CID 103557841
2-[bromo-(3-methyl-1-adamantyl)methyl]-3-chlorothiophene
CID 113402769
[2-(1-adamantyl)-1-(3-bromothiophen-2-yl)ethyl]hydrazine
CID 105327972
1-(3-chlorothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanamine
CID 80528902
2-(1-bromo-3-cyclohexylpropyl)-3-chlorothiophene
CID 80531920
1-[2-bromo-2-(4-methoxyphenyl)ethyl]adamantane
CID 79987416
1-[2-bromo-2-(2,5-difluorophenyl)ethyl]adamantane
CID 79987420
2-(1-bromoheptyl)-3-chlorothiophene
CID 114753686
2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-3-chlorothiophene
CID 80530359
5-[2-(1-adamantyl)-1-bromoethyl]-3-bromo-2-methylthiophene
CID 102836165
1-[2-(4-bromophenyl)-2-chloroethyl]adamantane
CID 79987401

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantyl)-1-bromoethyl]-3-chlorothiophene?
The IUPAC name of 2-[2-(1-adamantyl)-1-bromoethyl]-3-chlorothiophene (CID 80531682) is 2-[2-(1-adamantyl)-1-bromoethyl]-3-chlorothiophene.
What is the SMILES notation for 2-[2-(1-adamantyl)-1-bromoethyl]-3-chlorothiophene?
The canonical SMILES for 2-[2-(1-adamantyl)-1-bromoethyl]-3-chlorothiophene is Clc1ccsc1C(Br)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-(1-adamantyl)-1-bromoethyl]-3-chlorothiophene?
The InChIKey is YSZBNYRFQUYTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClS/c17-13(15-14(18)1-2-19-15)9-16-6-10-3-11(7-16)5-12(4-10)8-16/h1-2,10-13H,3-9H2.
What are the key properties of 2-[2-(1-adamantyl)-1-bromoethyl]-3-chlorothiophene?
2-[2-(1-adamantyl)-1-bromoethyl]-3-chlorothiophene has a molecular weight of 359.76 g/mol, XLogP of 6.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantyl)-1-bromoethyl]-3-chlorothiophene is sourced from PubChem (CID 80531682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).