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

C17H18BrClS — CID 63472734

IUPAC2-bromo-5-[(2-chloro-5-phenylcyclohexyl)methyl]thiophene
SMILESClC1CCC(c2ccccc2)CC1Cc1ccc(Br)s1
InChIInChI=1S/C17H18BrClS/c18-17-9-7-15(20-17)11-14-10-13(6-8-16(14)19)12-4-2-1-3-5-12/h1-5,7,9,13-14,16H,6,8,10-11H2
InChIKeyCAWKEPKDSCGWCA-UHFFFAOYSA-N
MW369.76 g/mol
LogP6.24
Rot. Bonds3

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

2-bromo-5-[(2-chloro-5-phenylcyclohexyl)methyl]thiophene (PubChem CID 63472734) has the molecular formula C17H18BrClS and a molecular weight of 369.76 g/mol. Its IUPAC name is 2-bromo-5-[(2-chloro-5-phenylcyclohexyl)methyl]thiophene.

Molecular Properties

Compound Name2-bromo-5-[(2-chloro-5-phenylcyclohexyl)methyl]thiophene
PubChem CID63472734
Molecular FormulaC17H18BrClS
Molecular Weight369.76 g/mol
Exact Mass368.00
IUPAC Name2-bromo-5-[(2-chloro-5-phenylcyclohexyl)methyl]thiophene
SMILESClC1CCC(c2ccccc2)CC1Cc1ccc(Br)s1
InChIInChI=1S/C17H18BrClS/c18-17-9-7-15(20-17)11-14-10-13(6-8-16(14)19)12-4-2-1-3-5-12/h1-5,7,9,13-14,16H,6,8,10-11H2
InChIKeyCAWKEPKDSCGWCA-UHFFFAOYSA-N
XLogP6.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.76
LogP ≤ 56.24
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-methylcyclohexyl)methyl]thiophene
CID 63461149
2-[(5-chlorothiophen-2-yl)methyl]-4-phenylcyclohexan-1-amine
CID 63401279
3-bromo-5-[(2-chloro-5-phenylcyclohexyl)methyl]pyridine
CID 104810123
2-[2-(2-chloro-5-phenylcyclohexyl)ethyl]oxolane
CID 65166104
4-bromo-2-[(2-bromo-5-phenylcyclohexyl)methyl]thiophene
CID 63470529
2-bromo-5-[(3-chlorocyclopentyl)methyl]thiophene
CID 64515641
2-[(5-bromothiophen-2-yl)methyl]cyclopropane-1-carboxylic acid
CID 116927002
2-bromo-5-[(3-chlorocycloheptyl)methyl]thiophene
CID 64509536
4-[(5-bromothiophen-2-yl)methyl]-3-chloro-2,2-dimethyloxolane
CID 131209242
2-[(5-bromothiophen-2-yl)methyl]-4-propylcyclohexan-1-ol
CID 63461626
3-[(5-bromothiophen-2-yl)methyl]oxan-4-ol
CID 106471228
3-[(5-bromothiophen-2-yl)methyl]piperidin-4-ol
CID 114451849

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(2-chloro-5-phenylcyclohexyl)methyl]thiophene?
The IUPAC name of 2-bromo-5-[(2-chloro-5-phenylcyclohexyl)methyl]thiophene (CID 63472734) is 2-bromo-5-[(2-chloro-5-phenylcyclohexyl)methyl]thiophene.
What is the SMILES notation for 2-bromo-5-[(2-chloro-5-phenylcyclohexyl)methyl]thiophene?
The canonical SMILES for 2-bromo-5-[(2-chloro-5-phenylcyclohexyl)methyl]thiophene is ClC1CCC(c2ccccc2)CC1Cc1ccc(Br)s1.
What is the InChIKey of 2-bromo-5-[(2-chloro-5-phenylcyclohexyl)methyl]thiophene?
The InChIKey is CAWKEPKDSCGWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClS/c18-17-9-7-15(20-17)11-14-10-13(6-8-16(14)19)12-4-2-1-3-5-12/h1-5,7,9,13-14,16H,6,8,10-11H2.
What are the key properties of 2-bromo-5-[(2-chloro-5-phenylcyclohexyl)methyl]thiophene?
2-bromo-5-[(2-chloro-5-phenylcyclohexyl)methyl]thiophene has a molecular weight of 369.76 g/mol, XLogP of 6.24, 3 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-phenylcyclohexyl)methyl]thiophene is sourced from PubChem (CID 63472734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).