3-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2,5-dichlorothiophene

C12H13Cl3S — CID 63436563

IUPAC3-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2,5-dichlorothiophene
SMILESClc1cc(C(Cl)C2CC3CCC2C3)c(Cl)s1
InChIInChI=1S/C12H13Cl3S/c13-10-5-9(12(15)16-10)11(14)8-4-6-1-2-7(8)3-6/h5-8,11H,1-4H2
InChIKeyCQJDLYQYGZIHQS-UHFFFAOYSA-N
MW295.66 g/mol
LogP5.77
Rot. Bonds2

About 3-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2,5-dichlorothiophene

3-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2,5-dichlorothiophene (PubChem CID 63436563) has the molecular formula C12H13Cl3S and a molecular weight of 295.66 g/mol. Its IUPAC name is 3-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2,5-dichlorothiophene.

Molecular Properties

Compound Name3-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2,5-dichlorothiophene
PubChem CID63436563
Molecular FormulaC12H13Cl3S
Molecular Weight295.66 g/mol
Exact Mass293.98
IUPAC Name3-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2,5-dichlorothiophene
SMILESClc1cc(C(Cl)C2CC3CCC2C3)c(Cl)s1
InChIInChI=1S/C12H13Cl3S/c13-10-5-9(12(15)16-10)11(14)8-4-6-1-2-7(8)3-6/h5-8,11H,1-4H2
InChIKeyCQJDLYQYGZIHQS-UHFFFAOYSA-N
XLogP5.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.66
LogP ≤ 55.77
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

5-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2-chloro-3-methylthiophene
CID 102764636
[2-(2-bicyclo[2.2.1]heptanyl)-1-(2,5-dichlorothiophen-3-yl)ethyl]hydrazine
CID 107970464
2,5-dichloro-3-[chloro(cycloheptyl)methyl]thiophene
CID 63436878
2,5-dichloro-3-[chloro(cyclooctyl)methyl]thiophene
CID 65022750
1-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-4-chloronaphthalene
CID 79592811
2-[chloro-(2,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 63429581
2-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]bicyclo[2.2.1]heptane
CID 103396366
2-bicyclo[2.2.1]heptanyl-(2,5-dibromothiophen-3-yl)methanol
CID 63426688
2-bicyclo[2.2.1]heptanyl-(2,5-dichlorophenyl)methanol
CID 63426600
2-bicyclo[2.2.1]heptanyl-(2-chloro-4,5-dimethylphenyl)methanol
CID 115484426
1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(2,4-dichlorophenyl)ethyl]ethanamine
CID 43104674
3-(1-bromo-2-cyclopropylpropyl)-2,5-dichlorothiophene
CID 83149199

Frequently Asked Questions

What is the IUPAC name of 3-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2,5-dichlorothiophene?
The IUPAC name of 3-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2,5-dichlorothiophene (CID 63436563) is 3-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2,5-dichlorothiophene.
What is the SMILES notation for 3-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2,5-dichlorothiophene?
The canonical SMILES for 3-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2,5-dichlorothiophene is Clc1cc(C(Cl)C2CC3CCC2C3)c(Cl)s1.
What is the InChIKey of 3-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2,5-dichlorothiophene?
The InChIKey is CQJDLYQYGZIHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3S/c13-10-5-9(12(15)16-10)11(14)8-4-6-1-2-7(8)3-6/h5-8,11H,1-4H2.
What are the key properties of 3-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2,5-dichlorothiophene?
3-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2,5-dichlorothiophene has a molecular weight of 295.66 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2,5-dichlorothiophene is sourced from PubChem (CID 63436563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).