2-(1-bromo-2-cycloheptylethyl)-5-methylthiophene

C14H21BrS — CID 114458690

IUPAC2-(1-bromo-2-cycloheptylethyl)-5-methylthiophene
SMILESCc1ccc(C(Br)CC2CCCCCC2)s1
InChIInChI=1S/C14H21BrS/c1-11-8-9-14(16-11)13(15)10-12-6-4-2-3-5-7-12/h8-9,12-13H,2-7,10H2,1H3
InChIKeyXHTTYOIJEZVSOZ-UHFFFAOYSA-N
MW301.29 g/mol
LogP5.85
Rot. Bonds3

About 2-(1-bromo-2-cycloheptylethyl)-5-methylthiophene

2-(1-bromo-2-cycloheptylethyl)-5-methylthiophene (PubChem CID 114458690) has the molecular formula C14H21BrS and a molecular weight of 301.29 g/mol. Its IUPAC name is 2-(1-bromo-2-cycloheptylethyl)-5-methylthiophene.

Molecular Properties

Compound Name2-(1-bromo-2-cycloheptylethyl)-5-methylthiophene
PubChem CID114458690
Molecular FormulaC14H21BrS
Molecular Weight301.29 g/mol
Exact Mass300.05
IUPAC Name2-(1-bromo-2-cycloheptylethyl)-5-methylthiophene
SMILESCc1ccc(C(Br)CC2CCCCCC2)s1
InChIInChI=1S/C14H21BrS/c1-11-8-9-14(16-11)13(15)10-12-6-4-2-3-5-7-12/h8-9,12-13H,2-7,10H2,1H3
InChIKeyXHTTYOIJEZVSOZ-UHFFFAOYSA-N
XLogP5.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.29
LogP ≤ 55.85
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-cyclopentyl-1-(5-methylthiophen-2-yl)ethyl]hydrazine
CID 105299011
2-[bromo(cyclopentyl)methyl]-5-methylthiophene
CID 63435697
(1R)-1-cyclohexyl-N-[1-(5-methylthiophen-2-yl)ethyl]ethanamine
CID 81384118
1-cyclohexyl-N-[1-(5-methylthiophen-2-yl)ethyl]propan-1-amine
CID 63477674
[2-bromo-2-(4-tert-butylphenyl)ethyl]cycloheptane
CID 114458720
[2-bromo-2-(4-ethylphenyl)ethyl]cycloheptane
CID 114458721
4-[bromo-(5-methylthiophen-2-yl)methyl]oxane
CID 62905520
2-cyclohexyl-N-ethyl-2-methoxy-1-(5-methylthiophen-2-yl)ethanamine
CID 116771802
3-(1-bromo-2-cyclopropylethyl)-2,5-dimethylthiophene
CID 63440922
3-bromo-2-(1-bromo-2-cyclopentylethyl)thiophene
CID 80536775
2-cycloheptyl-1-(5-ethylthiophen-2-yl)ethanamine
CID 114457478
2-(1-chloro-2-cyclohexylethyl)-5-ethylthiophene
CID 63431273

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-2-cycloheptylethyl)-5-methylthiophene?
The IUPAC name of 2-(1-bromo-2-cycloheptylethyl)-5-methylthiophene (CID 114458690) is 2-(1-bromo-2-cycloheptylethyl)-5-methylthiophene.
What is the SMILES notation for 2-(1-bromo-2-cycloheptylethyl)-5-methylthiophene?
The canonical SMILES for 2-(1-bromo-2-cycloheptylethyl)-5-methylthiophene is Cc1ccc(C(Br)CC2CCCCCC2)s1.
What is the InChIKey of 2-(1-bromo-2-cycloheptylethyl)-5-methylthiophene?
The InChIKey is XHTTYOIJEZVSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrS/c1-11-8-9-14(16-11)13(15)10-12-6-4-2-3-5-7-12/h8-9,12-13H,2-7,10H2,1H3.
What are the key properties of 2-(1-bromo-2-cycloheptylethyl)-5-methylthiophene?
2-(1-bromo-2-cycloheptylethyl)-5-methylthiophene has a molecular weight of 301.29 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-2-cycloheptylethyl)-5-methylthiophene is sourced from PubChem (CID 114458690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).