2-bromo-5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]thiophene

C16H24Br2S — CID 66048702

IUPAC2-bromo-5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]thiophene
SMILESCC(C)(C)C1CCC(CBr)(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C16H24Br2S/c1-15(2,3)12-6-8-16(11-17,9-7-12)10-13-4-5-14(18)19-13/h4-5,12H,6-11H2,1-3H3
InChIKeyHQSTYAWZCJCSJK-UHFFFAOYSA-N
MW408.24 g/mol
LogP6.67
Rot. Bonds3

About 2-bromo-5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]thiophene

2-bromo-5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]thiophene (PubChem CID 66048702) has the molecular formula C16H24Br2S and a molecular weight of 408.24 g/mol. Its IUPAC name is 2-bromo-5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]thiophene.

Molecular Properties

Compound Name2-bromo-5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]thiophene
PubChem CID66048702
Molecular FormulaC16H24Br2S
Molecular Weight408.24 g/mol
Exact Mass406.00
IUPAC Name2-bromo-5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]thiophene
SMILESCC(C)(C)C1CCC(CBr)(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C16H24Br2S/c1-15(2,3)12-6-8-16(11-17,9-7-12)10-13-4-5-14(18)19-13/h4-5,12H,6-11H2,1-3H3
InChIKeyHQSTYAWZCJCSJK-UHFFFAOYSA-N
XLogP6.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.24
LogP ≤ 56.67
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 2-bromo-5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]thiophene?
The IUPAC name of 2-bromo-5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]thiophene (CID 66048702) is 2-bromo-5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]thiophene.
What is the SMILES notation for 2-bromo-5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]thiophene?
The canonical SMILES for 2-bromo-5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]thiophene is CC(C)(C)C1CCC(CBr)(Cc2ccc(Br)s2)CC1.
What is the InChIKey of 2-bromo-5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]thiophene?
The InChIKey is HQSTYAWZCJCSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Br2S/c1-15(2,3)12-6-8-16(11-17,9-7-12)10-13-4-5-14(18)19-13/h4-5,12H,6-11H2,1-3H3.
What are the key properties of 2-bromo-5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]thiophene?
2-bromo-5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]thiophene has a molecular weight of 408.24 g/mol, XLogP of 6.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]thiophene is sourced from PubChem (CID 66048702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).