2-bromo-5-[(2-chloro-5-methylcyclohexyl)methyl]thiophene

C12H16BrClS — CID 63461149

IUPAC2-bromo-5-[(2-chloro-5-methylcyclohexyl)methyl]thiophene
SMILESCC1CCC(Cl)C(Cc2ccc(Br)s2)C1
InChIInChI=1S/C12H16BrClS/c1-8-2-4-11(14)9(6-8)7-10-3-5-12(13)15-10/h3,5,8-9,11H,2,4,6-7H2,1H3
InChIKeyDJRZGAKFSMRVBW-UHFFFAOYSA-N
MW307.68 g/mol
LogP5.10
Rot. Bonds2

About 2-bromo-5-[(2-chloro-5-methylcyclohexyl)methyl]thiophene

2-bromo-5-[(2-chloro-5-methylcyclohexyl)methyl]thiophene (PubChem CID 63461149) has the molecular formula C12H16BrClS and a molecular weight of 307.68 g/mol. Its IUPAC name is 2-bromo-5-[(2-chloro-5-methylcyclohexyl)methyl]thiophene.

Molecular Properties

Compound Name2-bromo-5-[(2-chloro-5-methylcyclohexyl)methyl]thiophene
PubChem CID63461149
Molecular FormulaC12H16BrClS
Molecular Weight307.68 g/mol
Exact Mass305.98
IUPAC Name2-bromo-5-[(2-chloro-5-methylcyclohexyl)methyl]thiophene
SMILESCC1CCC(Cl)C(Cc2ccc(Br)s2)C1
InChIInChI=1S/C12H16BrClS/c1-8-2-4-11(14)9(6-8)7-10-3-5-12(13)15-10/h3,5,8-9,11H,2,4,6-7H2,1H3
InChIKeyDJRZGAKFSMRVBW-UHFFFAOYSA-N
XLogP5.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.68
LogP ≤ 55.10
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-bromo-5-[(2-chloro-5-phenylcyclohexyl)methyl]thiophene
CID 63472734
N-[[2-[(5-bromothiophen-2-yl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine
CID 81031821
2-[(5-bromothiophen-2-yl)methyl]-4-propylcyclohexan-1-ol
CID 63461626
2-bromo-4-[(2-chloro-5-methylcyclohexyl)methyl]furan
CID 130690129
2-bromo-5-[(3-chlorocyclopentyl)methyl]thiophene
CID 64515641
2-[(5-bromothiophen-2-yl)methyl]cyclopropane-1-carboxylic acid
CID 116927002
4-[(5-bromothiophen-2-yl)methyl]-3-chloro-2,2-dimethyloxolane
CID 131209242
2-bromo-5-[(3-chlorocycloheptyl)methyl]thiophene
CID 64509536
2,4-dichloro-1-[(2-chloro-5-methylcyclohexyl)methyl]benzene
CID 63461138
N-[[2-[(5-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-2-amine
CID 81022120
N-[[2-[(5-bromothiophen-2-yl)methyl]-4-propylcyclohexyl]methyl]cyclopropanamine
CID 81026091
3-[(5-bromothiophen-2-yl)methyl]oxan-4-ol
CID 106471228

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(2-chloro-5-methylcyclohexyl)methyl]thiophene?
The IUPAC name of 2-bromo-5-[(2-chloro-5-methylcyclohexyl)methyl]thiophene (CID 63461149) is 2-bromo-5-[(2-chloro-5-methylcyclohexyl)methyl]thiophene.
What is the SMILES notation for 2-bromo-5-[(2-chloro-5-methylcyclohexyl)methyl]thiophene?
The canonical SMILES for 2-bromo-5-[(2-chloro-5-methylcyclohexyl)methyl]thiophene is CC1CCC(Cl)C(Cc2ccc(Br)s2)C1.
What is the InChIKey of 2-bromo-5-[(2-chloro-5-methylcyclohexyl)methyl]thiophene?
The InChIKey is DJRZGAKFSMRVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClS/c1-8-2-4-11(14)9(6-8)7-10-3-5-12(13)15-10/h3,5,8-9,11H,2,4,6-7H2,1H3.
What are the key properties of 2-bromo-5-[(2-chloro-5-methylcyclohexyl)methyl]thiophene?
2-bromo-5-[(2-chloro-5-methylcyclohexyl)methyl]thiophene has a molecular weight of 307.68 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(2-chloro-5-methylcyclohexyl)methyl]thiophene is sourced from PubChem (CID 63461149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).