3-[bromo-(1-methylcyclohexyl)methyl]-2,5-dimethylthiophene

C14H21BrS — CID 106828516

IUPAC3-[bromo-(1-methylcyclohexyl)methyl]-2,5-dimethylthiophene
SMILESCc1cc(C(Br)C2(C)CCCCC2)c(C)s1
InChIInChI=1S/C14H21BrS/c1-10-9-12(11(2)16-10)13(15)14(3)7-5-4-6-8-14/h9,13H,4-8H2,1-3H3
InChIKeyAHOXCJNUIQVUCW-UHFFFAOYSA-N
MW301.29 g/mol
LogP5.77
Rot. Bonds2

About 3-[bromo-(1-methylcyclohexyl)methyl]-2,5-dimethylthiophene

3-[bromo-(1-methylcyclohexyl)methyl]-2,5-dimethylthiophene (PubChem CID 106828516) has the molecular formula C14H21BrS and a molecular weight of 301.29 g/mol. Its IUPAC name is 3-[bromo-(1-methylcyclohexyl)methyl]-2,5-dimethylthiophene.

Molecular Properties

Compound Name3-[bromo-(1-methylcyclohexyl)methyl]-2,5-dimethylthiophene
PubChem CID106828516
Molecular FormulaC14H21BrS
Molecular Weight301.29 g/mol
Exact Mass300.05
IUPAC Name3-[bromo-(1-methylcyclohexyl)methyl]-2,5-dimethylthiophene
SMILESCc1cc(C(Br)C2(C)CCCCC2)c(C)s1
InChIInChI=1S/C14H21BrS/c1-10-9-12(11(2)16-10)13(15)14(3)7-5-4-6-8-14/h9,13H,4-8H2,1-3H3
InChIKeyAHOXCJNUIQVUCW-UHFFFAOYSA-N
XLogP5.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.29
LogP ≤ 55.77
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

3-[1-adamantyl(bromo)methyl]-2,5-dimethylthiophene
CID 63440372
1-[bromo-(1-methylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene
CID 106828592
1-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]cyclohexan-1-ol
CID 54965220
3-(1-bromo-2-methylpropyl)-2,5-dimethylthiophene
CID 61097945
2-[bromo-(1-methylcyclohexyl)methyl]-1,4-dichlorobenzene
CID 106828529
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]cyclohexanamine
CID 43096415
1-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-N,N-dimethylcyclopentan-1-amine
CID 81300272
2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]thiane 1,1-dioxide
CID 104521500
1-[bromo-(1-methylcyclohexyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 106828562
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]propan-2-amine
CID 43200633
1-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119287417
cycloocten-1-yl-(2,5-dimethylthiophen-3-yl)methanol
CID 106651068

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(1-methylcyclohexyl)methyl]-2,5-dimethylthiophene?
The IUPAC name of 3-[bromo-(1-methylcyclohexyl)methyl]-2,5-dimethylthiophene (CID 106828516) is 3-[bromo-(1-methylcyclohexyl)methyl]-2,5-dimethylthiophene.
What is the SMILES notation for 3-[bromo-(1-methylcyclohexyl)methyl]-2,5-dimethylthiophene?
The canonical SMILES for 3-[bromo-(1-methylcyclohexyl)methyl]-2,5-dimethylthiophene is Cc1cc(C(Br)C2(C)CCCCC2)c(C)s1.
What is the InChIKey of 3-[bromo-(1-methylcyclohexyl)methyl]-2,5-dimethylthiophene?
The InChIKey is AHOXCJNUIQVUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrS/c1-10-9-12(11(2)16-10)13(15)14(3)7-5-4-6-8-14/h9,13H,4-8H2,1-3H3.
What are the key properties of 3-[bromo-(1-methylcyclohexyl)methyl]-2,5-dimethylthiophene?
3-[bromo-(1-methylcyclohexyl)methyl]-2,5-dimethylthiophene has a molecular weight of 301.29 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(1-methylcyclohexyl)methyl]-2,5-dimethylthiophene is sourced from PubChem (CID 106828516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).