3-bromo-2-[bromo-(2,2-dimethylcyclopentyl)methyl]-5-methylthiophene

C13H18Br2S — CID 107182444

IUPAC3-bromo-2-[bromo-(2,2-dimethylcyclopentyl)methyl]-5-methylthiophene
SMILESCc1cc(Br)c(C(Br)C2CCCC2(C)C)s1
InChIInChI=1S/C13H18Br2S/c1-8-7-10(14)12(16-8)11(15)9-5-4-6-13(9,2)3/h7,9,11H,4-6H2,1-3H3
InChIKeyJTAKBHZTNWLCLH-UHFFFAOYSA-N
MW366.16 g/mol
LogP6.08
Rot. Bonds2

About 3-bromo-2-[bromo-(2,2-dimethylcyclopentyl)methyl]-5-methylthiophene

3-bromo-2-[bromo-(2,2-dimethylcyclopentyl)methyl]-5-methylthiophene (PubChem CID 107182444) has the molecular formula C13H18Br2S and a molecular weight of 366.16 g/mol. Its IUPAC name is 3-bromo-2-[bromo-(2,2-dimethylcyclopentyl)methyl]-5-methylthiophene.

Molecular Properties

Compound Name3-bromo-2-[bromo-(2,2-dimethylcyclopentyl)methyl]-5-methylthiophene
PubChem CID107182444
Molecular FormulaC13H18Br2S
Molecular Weight366.16 g/mol
Exact Mass363.95
IUPAC Name3-bromo-2-[bromo-(2,2-dimethylcyclopentyl)methyl]-5-methylthiophene
SMILESCc1cc(Br)c(C(Br)C2CCCC2(C)C)s1
InChIInChI=1S/C13H18Br2S/c1-8-7-10(14)12(16-8)11(15)9-5-4-6-13(9,2)3/h7,9,11H,4-6H2,1-3H3
InChIKeyJTAKBHZTNWLCLH-UHFFFAOYSA-N
XLogP6.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.16
LogP ≤ 56.08
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

4-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]oxane
CID 65278822
1-bromo-4-[bromo-(2,2-dimethylcyclohexyl)methyl]-2,5-dimethylbenzene
CID 107182405
1-(3-bromo-5-methylthiophen-2-yl)-1-(2,2-dimethylcyclopropyl)-N-methylmethanamine
CID 107001273
N-[(2,2-dimethylcyclopentyl)-(3,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 107178071
2-[bromo-(2,2-dimethylcyclopentyl)methyl]-5-chlorothiophene
CID 107182254
N-[(2,2-dimethylcyclopentyl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 107178074
3-bromo-2-[bromo-[(1R,2R)-2-ethylcyclopropyl]methyl]-5-methylthiophene
CID 130805080
3-bromo-2-(1-bromo-2-cyclopropylpropyl)-5-methylthiophene
CID 83149091
3-[bromo-(2,2-dimethylcyclohexyl)methyl]-2,5-dichlorothiophene
CID 107182289
1-[bromo-(2,2-dimethylcyclopentyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 107182325
N-[(3-bromo-5-methylthiophen-2-yl)-(2,2-dimethylcyclopropyl)methyl]propan-1-amine
CID 107001275
1-[bromo-(2,2-dimethylcyclohexyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 107182571

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[bromo-(2,2-dimethylcyclopentyl)methyl]-5-methylthiophene?
The IUPAC name of 3-bromo-2-[bromo-(2,2-dimethylcyclopentyl)methyl]-5-methylthiophene (CID 107182444) is 3-bromo-2-[bromo-(2,2-dimethylcyclopentyl)methyl]-5-methylthiophene.
What is the SMILES notation for 3-bromo-2-[bromo-(2,2-dimethylcyclopentyl)methyl]-5-methylthiophene?
The canonical SMILES for 3-bromo-2-[bromo-(2,2-dimethylcyclopentyl)methyl]-5-methylthiophene is Cc1cc(Br)c(C(Br)C2CCCC2(C)C)s1.
What is the InChIKey of 3-bromo-2-[bromo-(2,2-dimethylcyclopentyl)methyl]-5-methylthiophene?
The InChIKey is JTAKBHZTNWLCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2S/c1-8-7-10(14)12(16-8)11(15)9-5-4-6-13(9,2)3/h7,9,11H,4-6H2,1-3H3.
What are the key properties of 3-bromo-2-[bromo-(2,2-dimethylcyclopentyl)methyl]-5-methylthiophene?
3-bromo-2-[bromo-(2,2-dimethylcyclopentyl)methyl]-5-methylthiophene has a molecular weight of 366.16 g/mol, XLogP of 6.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[bromo-(2,2-dimethylcyclopentyl)methyl]-5-methylthiophene is sourced from PubChem (CID 107182444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).