3-bromo-2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]thiophene

C13H17BrCl2S — CID 112571116

IUPAC3-bromo-2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]thiophene
SMILESClCC(CCl)(Cc1sccc1Br)C1CCCC1
InChIInChI=1S/C13H17BrCl2S/c14-11-5-6-17-12(11)7-13(8-15,9-16)10-3-1-2-4-10/h5-6,10H,1-4,7-9H2
InChIKeyHEQJLEYTNDBNFG-UHFFFAOYSA-N
MW356.16 g/mol
LogP5.71
Rot. Bonds5

About 3-bromo-2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]thiophene

3-bromo-2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]thiophene (PubChem CID 112571116) has the molecular formula C13H17BrCl2S and a molecular weight of 356.16 g/mol. Its IUPAC name is 3-bromo-2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]thiophene.

Molecular Properties

Compound Name3-bromo-2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]thiophene
PubChem CID112571116
Molecular FormulaC13H17BrCl2S
Molecular Weight356.16 g/mol
Exact Mass353.96
IUPAC Name3-bromo-2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]thiophene
SMILESClCC(CCl)(Cc1sccc1Br)C1CCCC1
InChIInChI=1S/C13H17BrCl2S/c14-11-5-6-17-12(11)7-13(8-15,9-16)10-3-1-2-4-10/h5-6,10H,1-4,7-9H2
InChIKeyHEQJLEYTNDBNFG-UHFFFAOYSA-N
XLogP5.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.16
LogP ≤ 55.71
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

3-bromo-2-(3-chloro-2-cyclopropyl-2-methylpropyl)thiophene
CID 83149751
2-[2,2-bis(chloromethyl)butyl]-3-bromothiophene
CID 79448344
2-bromo-1-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-4-fluorobenzene
CID 112571067
1-(3-bromothiophen-2-yl)-3-cycloheptylpropan-2-ol
CID 115790916
3-(3-bromothiophen-2-yl)-2-cyclopropyl-N,2-dimethylpropan-1-amine
CID 83148633
[1-(3-bromothiophen-2-yl)-3-cyclohexylpropan-2-yl]hydrazine
CID 105299515
2-[(3-bromothiophen-2-yl)methyl]-2-methylpropane-1,3-diol
CID 79450444
N-[(3-bromothiophen-2-yl)methyl]cyclooctanamine
CID 63488961
2-[2-(3-bromothiophen-2-yl)-1-fluoroethyl]piperidine
CID 106635056
N-[2-[(3-bromothiophen-2-yl)methyl]-2-methylbutyl]cyclopropanamine
CID 62717986
2-(3-bromothiophen-2-yl)-1-cyclobutyl-N-methylethanamine
CID 64986632
[1-(3-bromothiophen-2-yl)-3-(oxan-2-yl)propan-2-yl]hydrazine
CID 105267511

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]thiophene?
The IUPAC name of 3-bromo-2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]thiophene (CID 112571116) is 3-bromo-2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]thiophene.
What is the SMILES notation for 3-bromo-2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]thiophene?
The canonical SMILES for 3-bromo-2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]thiophene is ClCC(CCl)(Cc1sccc1Br)C1CCCC1.
What is the InChIKey of 3-bromo-2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]thiophene?
The InChIKey is HEQJLEYTNDBNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrCl2S/c14-11-5-6-17-12(11)7-13(8-15,9-16)10-3-1-2-4-10/h5-6,10H,1-4,7-9H2.
What are the key properties of 3-bromo-2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]thiophene?
3-bromo-2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]thiophene has a molecular weight of 356.16 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]thiophene is sourced from PubChem (CID 112571116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).