2,3-dibromo-5-[bromo(cyclohexyl)methyl]thiophene

C11H13Br3S — CID 80534412

IUPAC2,3-dibromo-5-[bromo(cyclohexyl)methyl]thiophene
SMILESBrc1cc(C(Br)C2CCCCC2)sc1Br
InChIInChI=1S/C11H13Br3S/c12-8-6-9(15-11(8)14)10(13)7-4-2-1-3-5-7/h6-7,10H,1-5H2
InChIKeyWJNRVSOPCLIVRU-UHFFFAOYSA-N
MW417.00 g/mol
LogP6.29
Rot. Bonds2

About 2,3-dibromo-5-[bromo(cyclohexyl)methyl]thiophene

2,3-dibromo-5-[bromo(cyclohexyl)methyl]thiophene (PubChem CID 80534412) has the molecular formula C11H13Br3S and a molecular weight of 417.00 g/mol. Its IUPAC name is 2,3-dibromo-5-[bromo(cyclohexyl)methyl]thiophene.

Molecular Properties

Compound Name2,3-dibromo-5-[bromo(cyclohexyl)methyl]thiophene
PubChem CID80534412
Molecular FormulaC11H13Br3S
Molecular Weight417.00 g/mol
Exact Mass413.83
IUPAC Name2,3-dibromo-5-[bromo(cyclohexyl)methyl]thiophene
SMILESBrc1cc(C(Br)C2CCCCC2)sc1Br
InChIInChI=1S/C11H13Br3S/c12-8-6-9(15-11(8)14)10(13)7-4-2-1-3-5-7/h6-7,10H,1-5H2
InChIKeyWJNRVSOPCLIVRU-UHFFFAOYSA-N
XLogP6.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.00
LogP ≤ 56.29
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

2,5-Bis(4-bromophenyl)thiophene
CID 268923
2-Bromo-5-phenylthiophene
CID 2776313
2-Bromo-4,5,6,7-tetrahydrobenzo(b)thiophene
CID 15469097
2-Bromo-5-(2-methylpropyl)thiophene
CID 20771902
3-Bromo-2,4-dimethyl-5-phenylthiophene
CID 44629772
3,5-Dibromo-2-phenylthiophene
CID 901464
2-Bromo-4-phenylthiophene
CID 901466
3-Bromo-2-methyl-5-phenylthiophene
CID 901522
3-Bromo-2-phenylthiophene
CID 11481827
2,3-Dibromo-5-(4-fluorophenyl)thiophene
CID 68706291
2,3-Dibromo-5-(3-fluorophenyl)thiophene
CID 135000262
2,5-Dibromo-3-methyl-4-phenylthiophene
CID 2801735

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-5-[bromo(cyclohexyl)methyl]thiophene?
The IUPAC name of 2,3-dibromo-5-[bromo(cyclohexyl)methyl]thiophene (CID 80534412) is 2,3-dibromo-5-[bromo(cyclohexyl)methyl]thiophene.
What is the SMILES notation for 2,3-dibromo-5-[bromo(cyclohexyl)methyl]thiophene?
The canonical SMILES for 2,3-dibromo-5-[bromo(cyclohexyl)methyl]thiophene is Brc1cc(C(Br)C2CCCCC2)sc1Br.
What is the InChIKey of 2,3-dibromo-5-[bromo(cyclohexyl)methyl]thiophene?
The InChIKey is WJNRVSOPCLIVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br3S/c12-8-6-9(15-11(8)14)10(13)7-4-2-1-3-5-7/h6-7,10H,1-5H2.
What are the key properties of 2,3-dibromo-5-[bromo(cyclohexyl)methyl]thiophene?
2,3-dibromo-5-[bromo(cyclohexyl)methyl]thiophene has a molecular weight of 417.00 g/mol, XLogP of 6.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-5-[bromo(cyclohexyl)methyl]thiophene is sourced from PubChem (CID 80534412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).