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

C17H18Br2S — CID 63470529

IUPAC4-bromo-2-[(2-bromo-5-phenylcyclohexyl)methyl]thiophene
SMILESBrc1csc(CC2CC(c3ccccc3)CCC2Br)c1
InChIInChI=1S/C17H18Br2S/c18-15-10-16(20-11-15)9-14-8-13(6-7-17(14)19)12-4-2-1-3-5-12/h1-5,10-11,13-14,17H,6-9H2
InChIKeyQHEJTQAKRYFYNN-UHFFFAOYSA-N
MW414.21 g/mol
LogP6.40
Rot. Bonds3

About 4-bromo-2-[(2-bromo-5-phenylcyclohexyl)methyl]thiophene

4-bromo-2-[(2-bromo-5-phenylcyclohexyl)methyl]thiophene (PubChem CID 63470529) has the molecular formula C17H18Br2S and a molecular weight of 414.21 g/mol. Its IUPAC name is 4-bromo-2-[(2-bromo-5-phenylcyclohexyl)methyl]thiophene.

Molecular Properties

Compound Name4-bromo-2-[(2-bromo-5-phenylcyclohexyl)methyl]thiophene
PubChem CID63470529
Molecular FormulaC17H18Br2S
Molecular Weight414.21 g/mol
Exact Mass411.95
IUPAC Name4-bromo-2-[(2-bromo-5-phenylcyclohexyl)methyl]thiophene
SMILESBrc1csc(CC2CC(c3ccccc3)CCC2Br)c1
InChIInChI=1S/C17H18Br2S/c18-15-10-16(20-11-15)9-14-8-13(6-7-17(14)19)12-4-2-1-3-5-12/h1-5,10-11,13-14,17H,6-9H2
InChIKeyQHEJTQAKRYFYNN-UHFFFAOYSA-N
XLogP6.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.21
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2-bromo-5-phenylcyclohexyl)methyl]thiophene?
The IUPAC name of 4-bromo-2-[(2-bromo-5-phenylcyclohexyl)methyl]thiophene (CID 63470529) is 4-bromo-2-[(2-bromo-5-phenylcyclohexyl)methyl]thiophene.
What is the SMILES notation for 4-bromo-2-[(2-bromo-5-phenylcyclohexyl)methyl]thiophene?
The canonical SMILES for 4-bromo-2-[(2-bromo-5-phenylcyclohexyl)methyl]thiophene is Brc1csc(CC2CC(c3ccccc3)CCC2Br)c1.
What is the InChIKey of 4-bromo-2-[(2-bromo-5-phenylcyclohexyl)methyl]thiophene?
The InChIKey is QHEJTQAKRYFYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2S/c18-15-10-16(20-11-15)9-14-8-13(6-7-17(14)19)12-4-2-1-3-5-12/h1-5,10-11,13-14,17H,6-9H2.
What are the key properties of 4-bromo-2-[(2-bromo-5-phenylcyclohexyl)methyl]thiophene?
4-bromo-2-[(2-bromo-5-phenylcyclohexyl)methyl]thiophene has a molecular weight of 414.21 g/mol, XLogP of 6.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2-bromo-5-phenylcyclohexyl)methyl]thiophene is sourced from PubChem (CID 63470529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).