5-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3-bromo-2-methylthiophene

C14H18BrClS — CID 102835554

IUPAC5-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3-bromo-2-methylthiophene
SMILESCc1sc(C(Cl)CC2CC3CCC2C3)cc1Br
InChIInChI=1S/C14H18BrClS/c1-8-12(15)7-14(17-8)13(16)6-11-5-9-2-3-10(11)4-9/h7,9-11,13H,2-6H2,1H3
InChIKeyDLPWGNCBKXOYKU-UHFFFAOYSA-N
MW333.72 g/mol
LogP5.93
Rot. Bonds3

About 5-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3-bromo-2-methylthiophene

5-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3-bromo-2-methylthiophene (PubChem CID 102835554) has the molecular formula C14H18BrClS and a molecular weight of 333.72 g/mol. Its IUPAC name is 5-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3-bromo-2-methylthiophene.

Molecular Properties

Compound Name5-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3-bromo-2-methylthiophene
PubChem CID102835554
Molecular FormulaC14H18BrClS
Molecular Weight333.72 g/mol
Exact Mass332.00
IUPAC Name5-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3-bromo-2-methylthiophene
SMILESCc1sc(C(Cl)CC2CC3CCC2C3)cc1Br
InChIInChI=1S/C14H18BrClS/c1-8-12(15)7-14(17-8)13(16)6-11-5-9-2-3-10(11)4-9/h7,9-11,13H,2-6H2,1H3
InChIKeyDLPWGNCBKXOYKU-UHFFFAOYSA-N
XLogP5.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.72
LogP ≤ 55.93
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-[2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane
CID 63432659
2-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-5-ethylthiophene
CID 63430948
2-[2-(3-bromo-4-propoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane
CID 104661909
2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63428698
2-[2-bromo-2-(2-chloro-4,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane
CID 115484866
2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-ethylethanamine
CID 79991546
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-(2-fluoro-4,5-dimethoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63447906
2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63444504
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 5-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3-bromo-2-methylthiophene?
The IUPAC name of 5-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3-bromo-2-methylthiophene (CID 102835554) is 5-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3-bromo-2-methylthiophene.
What is the SMILES notation for 5-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3-bromo-2-methylthiophene?
The canonical SMILES for 5-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3-bromo-2-methylthiophene is Cc1sc(C(Cl)CC2CC3CCC2C3)cc1Br.
What is the InChIKey of 5-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3-bromo-2-methylthiophene?
The InChIKey is DLPWGNCBKXOYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClS/c1-8-12(15)7-14(17-8)13(16)6-11-5-9-2-3-10(11)4-9/h7,9-11,13H,2-6H2,1H3.
What are the key properties of 5-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3-bromo-2-methylthiophene?
5-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3-bromo-2-methylthiophene has a molecular weight of 333.72 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-bicyclo[2.2.1]heptanyl)-1-chloroethyl]-3-bromo-2-methylthiophene is sourced from PubChem (CID 102835554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).