2-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-5-ethylthiophene

C15H21ClS — CID 63430948

IUPAC2-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-5-ethylthiophene
SMILESCCc1ccc(C(Cl)CC2CC3CCC2C3)s1
InChIInChI=1S/C15H21ClS/c1-2-13-5-6-15(17-13)14(16)9-12-8-10-3-4-11(12)7-10/h5-6,10-12,14H,2-4,7-9H2,1H3
InChIKeyWRCWVSWDXDHEDR-UHFFFAOYSA-N
MW268.85 g/mol
LogP5.42
Rot. Bonds4

About 2-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-5-ethylthiophene

2-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-5-ethylthiophene (PubChem CID 63430948) has the molecular formula C15H21ClS and a molecular weight of 268.85 g/mol. Its IUPAC name is 2-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-5-ethylthiophene.

Molecular Properties

Compound Name2-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-5-ethylthiophene
PubChem CID63430948
Molecular FormulaC15H21ClS
Molecular Weight268.85 g/mol
Exact Mass268.11
IUPAC Name2-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-5-ethylthiophene
SMILESCCc1ccc(C(Cl)CC2CC3CCC2C3)s1
InChIInChI=1S/C15H21ClS/c1-2-13-5-6-15(17-13)14(16)9-12-8-10-3-4-11(12)7-10/h5-6,10-12,14H,2-4,7-9H2,1H3
InChIKeyWRCWVSWDXDHEDR-UHFFFAOYSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.85
LogP ≤ 55.42
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-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3-bromo-2-methylthiophene
CID 102835554
2-[2-chloro-2-(4-ethoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 55199641
1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(5-ethylthiophen-2-yl)ethyl]ethanamine
CID 63422667
N-[2-bicyclo[2.2.1]heptanyl-(5-ethylthiophen-2-yl)methyl]propan-1-amine
CID 63504191
2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63444504
2-[chloro(cyclobutyl)methyl]-5-ethylthiophene
CID 61082733
2-(2-bicyclo[2.2.1]heptanyl)-1-(2-methylfuran-3-yl)ethanamine
CID 104789651
2-[2-chloro-2-(2,4,6-trifluorophenyl)ethyl]bicyclo[2.2.1]heptane
CID 63430426
2-[2-chloro-2-(2,4,5-trifluorophenyl)ethyl]bicyclo[2.2.1]heptane
CID 103304047
2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63428698
6-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-1,2,3,4-tetrahydronaphthalene
CID 63431178
2-[2-chloro-2-(2,6-difluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63427554

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-5-ethylthiophene?
The IUPAC name of 2-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-5-ethylthiophene (CID 63430948) is 2-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-5-ethylthiophene.
What is the SMILES notation for 2-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-5-ethylthiophene?
The canonical SMILES for 2-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-5-ethylthiophene is CCc1ccc(C(Cl)CC2CC3CCC2C3)s1.
What is the InChIKey of 2-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-5-ethylthiophene?
The InChIKey is WRCWVSWDXDHEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClS/c1-2-13-5-6-15(17-13)14(16)9-12-8-10-3-4-11(12)7-10/h5-6,10-12,14H,2-4,7-9H2,1H3.
What are the key properties of 2-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-5-ethylthiophene?
2-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-5-ethylthiophene has a molecular weight of 268.85 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-5-ethylthiophene is sourced from PubChem (CID 63430948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).