2,3-dibromo-5-[chloro-(2,2-dimethylcyclohexyl)methyl]thiophene

C13H17Br2ClS — CID 107182521

IUPAC2,3-dibromo-5-[chloro-(2,2-dimethylcyclohexyl)methyl]thiophene
SMILESCC1(C)CCCCC1C(Cl)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H17Br2ClS/c1-13(2)6-4-3-5-8(13)11(16)10-7-9(14)12(15)17-10/h7-8,11H,3-6H2,1-2H3
InChIKeyQNUJXLYKWPXQPF-UHFFFAOYSA-N
MW400.61 g/mol
LogP6.77
Rot. Bonds2

About 2,3-dibromo-5-[chloro-(2,2-dimethylcyclohexyl)methyl]thiophene

2,3-dibromo-5-[chloro-(2,2-dimethylcyclohexyl)methyl]thiophene (PubChem CID 107182521) has the molecular formula C13H17Br2ClS and a molecular weight of 400.61 g/mol. Its IUPAC name is 2,3-dibromo-5-[chloro-(2,2-dimethylcyclohexyl)methyl]thiophene.

Molecular Properties

Compound Name2,3-dibromo-5-[chloro-(2,2-dimethylcyclohexyl)methyl]thiophene
PubChem CID107182521
Molecular FormulaC13H17Br2ClS
Molecular Weight400.61 g/mol
Exact Mass397.91
IUPAC Name2,3-dibromo-5-[chloro-(2,2-dimethylcyclohexyl)methyl]thiophene
SMILESCC1(C)CCCCC1C(Cl)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H17Br2ClS/c1-13(2)6-4-3-5-8(13)11(16)10-7-9(14)12(15)17-10/h7-8,11H,3-6H2,1-2H3
InChIKeyQNUJXLYKWPXQPF-UHFFFAOYSA-N
XLogP6.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 56.77
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-bromo-4-chlorothiophen-2-yl)-(2,2-dimethylcyclopentyl)methanol
CID 107181811
2-bromo-1-[chloro-(2,2-dimethylcyclohexyl)methyl]-4-ethoxybenzene
CID 107182502
4-bromo-2-[chloro-(2,2-dimethylcyclohexyl)methyl]-1-ethoxybenzene
CID 107182084
1-bromo-4-[chloro-(2,2-dimethylcyclopentyl)methyl]-2,5-dimethoxybenzene
CID 107182652
1-(4,5-dibromothiophen-2-yl)-N-methyl-1-(1-methylcyclopropyl)methanamine
CID 130553160
3-[bromo-(2,2-dimethylcyclohexyl)methyl]-2,5-dichlorothiophene
CID 107182289
1-bromo-5-chloro-3-[chloro-(2,2-dimethylcyclopentyl)methyl]-2-methoxybenzene
CID 107181907
2,3-dibromo-5-[bromo(cyclohexyl)methyl]thiophene
CID 80534412
N-[(5-bromo-4-methylthiophen-2-yl)-(2,2-dimethylcyclopentyl)methyl]ethanamine
CID 107177972
1-bromo-4-[bromo-(2,2-dimethylcyclohexyl)methyl]-2,5-dimethylbenzene
CID 107182405
1-[chloro-(2,2-dimethylcyclohexyl)methyl]-4-(2-methylpropyl)benzene
CID 107181911
(4-bromo-2,5-dimethylphenyl)-(2,2-dimethylcyclohexyl)methanamine
CID 107177827

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-5-[chloro-(2,2-dimethylcyclohexyl)methyl]thiophene?
The IUPAC name of 2,3-dibromo-5-[chloro-(2,2-dimethylcyclohexyl)methyl]thiophene (CID 107182521) is 2,3-dibromo-5-[chloro-(2,2-dimethylcyclohexyl)methyl]thiophene.
What is the SMILES notation for 2,3-dibromo-5-[chloro-(2,2-dimethylcyclohexyl)methyl]thiophene?
The canonical SMILES for 2,3-dibromo-5-[chloro-(2,2-dimethylcyclohexyl)methyl]thiophene is CC1(C)CCCCC1C(Cl)c1cc(Br)c(Br)s1.
What is the InChIKey of 2,3-dibromo-5-[chloro-(2,2-dimethylcyclohexyl)methyl]thiophene?
The InChIKey is QNUJXLYKWPXQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2ClS/c1-13(2)6-4-3-5-8(13)11(16)10-7-9(14)12(15)17-10/h7-8,11H,3-6H2,1-2H3.
What are the key properties of 2,3-dibromo-5-[chloro-(2,2-dimethylcyclohexyl)methyl]thiophene?
2,3-dibromo-5-[chloro-(2,2-dimethylcyclohexyl)methyl]thiophene has a molecular weight of 400.61 g/mol, XLogP of 6.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-5-[chloro-(2,2-dimethylcyclohexyl)methyl]thiophene is sourced from PubChem (CID 107182521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).