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

C13H16Cl2S — CID 102764636

IUPAC5-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2-chloro-3-methylthiophene
SMILESCc1cc(C(Cl)C2CC3CCC2C3)sc1Cl
InChIInChI=1S/C13H16Cl2S/c1-7-4-11(16-13(7)15)12(14)10-6-8-2-3-9(10)5-8/h4,8-10,12H,2-3,5-6H2,1H3
InChIKeyNKOWRDNILRXWEO-UHFFFAOYSA-N
MW275.24 g/mol
LogP5.43
Rot. Bonds2

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

5-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2-chloro-3-methylthiophene (PubChem CID 102764636) has the molecular formula C13H16Cl2S and a molecular weight of 275.24 g/mol. Its IUPAC name is 5-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2-chloro-3-methylthiophene.

Molecular Properties

Compound Name5-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2-chloro-3-methylthiophene
PubChem CID102764636
Molecular FormulaC13H16Cl2S
Molecular Weight275.24 g/mol
Exact Mass274.03
IUPAC Name5-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2-chloro-3-methylthiophene
SMILESCc1cc(C(Cl)C2CC3CCC2C3)sc1Cl
InChIInChI=1S/C13H16Cl2S/c1-7-4-11(16-13(7)15)12(14)10-6-8-2-3-9(10)5-8/h4,8-10,12H,2-3,5-6H2,1H3
InChIKeyNKOWRDNILRXWEO-UHFFFAOYSA-N
XLogP5.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.24
LogP ≤ 55.43
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-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2,5-dichlorothiophene
CID 63436563
N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(5-chloro-4-methylthiophen-2-yl)ethyl]propan-1-amine
CID 102764234
5-[2-adamantyl(bromo)methyl]-2-chloro-3-methylthiophene
CID 102765040
5-[bromo-(2-methylcyclopropyl)methyl]-2-chloro-3-methylthiophene
CID 102764964
2-bicyclo[2.2.1]heptanyl-(2-chloro-4,5-dimethylphenyl)methanol
CID 115484426
N-[2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chlorothiophen-2-yl)methyl]propan-1-amine
CID 102828861
1-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2-methylnaphthalene
CID 81430159
2-chloro-5-(1-chloro-2-cyclobutylethyl)-3-methylthiophene
CID 103166064
5-[2-adamantyl(chloro)methyl]-2-bromo-3-methylthiophene
CID 81095878
2-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 63447813
5-[bromo(cycloheptyl)methyl]-2-chloro-3-methylthiophene
CID 102765001
2-[chloro-(2,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 63429581

Frequently Asked Questions

What is the IUPAC name of 5-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2-chloro-3-methylthiophene?
The IUPAC name of 5-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2-chloro-3-methylthiophene (CID 102764636) is 5-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2-chloro-3-methylthiophene.
What is the SMILES notation for 5-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2-chloro-3-methylthiophene?
The canonical SMILES for 5-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2-chloro-3-methylthiophene is Cc1cc(C(Cl)C2CC3CCC2C3)sc1Cl.
What is the InChIKey of 5-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2-chloro-3-methylthiophene?
The InChIKey is NKOWRDNILRXWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2S/c1-7-4-11(16-13(7)15)12(14)10-6-8-2-3-9(10)5-8/h4,8-10,12H,2-3,5-6H2,1H3.
What are the key properties of 5-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2-chloro-3-methylthiophene?
5-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2-chloro-3-methylthiophene has a molecular weight of 275.24 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-2-chloro-3-methylthiophene is sourced from PubChem (CID 102764636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).