2-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene

C15H13BrCl2S — CID 63530771

IUPAC2-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
SMILESClc1ccc(CC(Br)c2cc3c(s2)CCC3)cc1Cl
InChIInChI=1S/C15H13BrCl2S/c16-11(6-9-4-5-12(17)13(18)7-9)15-8-10-2-1-3-14(10)19-15/h4-5,7-8,11H,1-3,6H2
InChIKeyXZQGFYMJVOOSSP-UHFFFAOYSA-N
MW376.15 g/mol
LogP6.22
Rot. Bonds3

About 2-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene

2-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene (PubChem CID 63530771) has the molecular formula C15H13BrCl2S and a molecular weight of 376.15 g/mol. Its IUPAC name is 2-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene.

Molecular Properties

Compound Name2-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
PubChem CID63530771
Molecular FormulaC15H13BrCl2S
Molecular Weight376.15 g/mol
Exact Mass373.93
IUPAC Name2-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
SMILESClc1ccc(CC(Br)c2cc3c(s2)CCC3)cc1Cl
InChIInChI=1S/C15H13BrCl2S/c16-11(6-9-4-5-12(17)13(18)7-9)15-8-10-2-1-3-14(10)19-15/h4-5,7-8,11H,1-3,6H2
InChIKeyXZQGFYMJVOOSSP-UHFFFAOYSA-N
XLogP6.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.15
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
CID 63531101
2-(3,4-dichlorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine
CID 63528654
2-[1-bromo-2-(3-bromophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63529237
2-(3,4-dichlorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethylethanamine
CID 63528156
2-(1-bromo-2-thiophen-3-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene
CID 55223700
2-(1-bromo-2-thiophen-3-ylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
CID 63542210
2-[1-bromo-2-(4-nitrophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63544677
2-[2-bromo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]pyridine
CID 66454392
2-[2-bromo-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethyl]quinoline
CID 66459039
2-(1-bromo-2-thiophen-2-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene
CID 55224080
2-[2-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]pyridine
CID 66454396
2-(4-chlorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanamine
CID 61079815

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene?
The IUPAC name of 2-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene (CID 63530771) is 2-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene.
What is the SMILES notation for 2-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene?
The canonical SMILES for 2-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene is Clc1ccc(CC(Br)c2cc3c(s2)CCC3)cc1Cl.
What is the InChIKey of 2-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene?
The InChIKey is XZQGFYMJVOOSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrCl2S/c16-11(6-9-4-5-12(17)13(18)7-9)15-8-10-2-1-3-14(10)19-15/h4-5,7-8,11H,1-3,6H2.
What are the key properties of 2-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene?
2-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene has a molecular weight of 376.15 g/mol, XLogP of 6.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene is sourced from PubChem (CID 63530771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).