3-[bromo-(2,2-dimethylcyclohexyl)methyl]-2,5-dichlorothiophene

C13H17BrCl2S — CID 107182289

IUPAC3-[bromo-(2,2-dimethylcyclohexyl)methyl]-2,5-dichlorothiophene
SMILESCC1(C)CCCCC1C(Br)c1cc(Cl)sc1Cl
InChIInChI=1S/C13H17BrCl2S/c1-13(2)6-4-3-5-9(13)11(14)8-7-10(15)17-12(8)16/h7,9,11H,3-6H2,1-2H3
InChIKeyLOXFCHNKLXTGAY-UHFFFAOYSA-N
MW356.16 g/mol
LogP6.71
Rot. Bonds2

About 3-[bromo-(2,2-dimethylcyclohexyl)methyl]-2,5-dichlorothiophene

3-[bromo-(2,2-dimethylcyclohexyl)methyl]-2,5-dichlorothiophene (PubChem CID 107182289) has the molecular formula C13H17BrCl2S and a molecular weight of 356.16 g/mol. Its IUPAC name is 3-[bromo-(2,2-dimethylcyclohexyl)methyl]-2,5-dichlorothiophene.

Molecular Properties

Compound Name3-[bromo-(2,2-dimethylcyclohexyl)methyl]-2,5-dichlorothiophene
PubChem CID107182289
Molecular FormulaC13H17BrCl2S
Molecular Weight356.16 g/mol
Exact Mass353.96
IUPAC Name3-[bromo-(2,2-dimethylcyclohexyl)methyl]-2,5-dichlorothiophene
SMILESCC1(C)CCCCC1C(Br)c1cc(Cl)sc1Cl
InChIInChI=1S/C13H17BrCl2S/c1-13(2)6-4-3-5-9(13)11(14)8-7-10(15)17-12(8)16/h7,9,11H,3-6H2,1-2H3
InChIKeyLOXFCHNKLXTGAY-UHFFFAOYSA-N
XLogP6.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.16
LogP ≤ 56.71
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

1-[bromo-(2,2-dimethylcyclohexyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 107182571
2-[bromo-(2,2-dimethylcyclopentyl)methyl]-5-chlorothiophene
CID 107182254
1-bromo-4-[bromo-(2,2-dimethylcyclohexyl)methyl]-2,5-dimethylbenzene
CID 107182405
1-[bromo-(2,2-dimethylcyclohexyl)methyl]-4-chloronaphthalene
CID 107182469
1-[bromo-(2,2-dimethylcyclohexyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 107182324
3-(1-bromo-2-cyclopropylpropyl)-2,5-dichlorothiophene
CID 83149199
3-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-2-methyloxolane
CID 79763708
3-bromo-2-[bromo-(2,2-dimethylcyclopentyl)methyl]-5-methylthiophene
CID 107182444
2,3-dibromo-5-[chloro-(2,2-dimethylcyclohexyl)methyl]thiophene
CID 107182521
1-[bromo-(2,2-dimethylcyclopentyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 107182325
1-(5-chlorothiophen-2-yl)-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine
CID 107177267
2,5-dichloro-3-[chloro(cyclooctyl)methyl]thiophene
CID 65022750

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(2,2-dimethylcyclohexyl)methyl]-2,5-dichlorothiophene?
The IUPAC name of 3-[bromo-(2,2-dimethylcyclohexyl)methyl]-2,5-dichlorothiophene (CID 107182289) is 3-[bromo-(2,2-dimethylcyclohexyl)methyl]-2,5-dichlorothiophene.
What is the SMILES notation for 3-[bromo-(2,2-dimethylcyclohexyl)methyl]-2,5-dichlorothiophene?
The canonical SMILES for 3-[bromo-(2,2-dimethylcyclohexyl)methyl]-2,5-dichlorothiophene is CC1(C)CCCCC1C(Br)c1cc(Cl)sc1Cl.
What is the InChIKey of 3-[bromo-(2,2-dimethylcyclohexyl)methyl]-2,5-dichlorothiophene?
The InChIKey is LOXFCHNKLXTGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrCl2S/c1-13(2)6-4-3-5-9(13)11(14)8-7-10(15)17-12(8)16/h7,9,11H,3-6H2,1-2H3.
What are the key properties of 3-[bromo-(2,2-dimethylcyclohexyl)methyl]-2,5-dichlorothiophene?
3-[bromo-(2,2-dimethylcyclohexyl)methyl]-2,5-dichlorothiophene has a molecular weight of 356.16 g/mol, XLogP of 6.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(2,2-dimethylcyclohexyl)methyl]-2,5-dichlorothiophene is sourced from PubChem (CID 107182289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).