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

3-bromo-5-[bromo(cyclooctyl)methyl]-2-chlorothiophene
CID 102836764
(S)-cyclohexyl-(4,5-dibromothiophen-2-yl)methanamine;hydrochloride
CID 171235188
3-bromo-5-[bromo(cyclobutyl)methyl]-2-methylthiophene
CID 102835800
cyclobutyl-(4,5-dibromothiophen-2-yl)methanamine
CID 80533020
2-cycloheptyl-1-(4,5-dibromothiophen-2-yl)ethanamine
CID 114457744
2-[bromo-(4,5-dibromothiophen-2-yl)methyl]thiane 1,1-dioxide
CID 104521679
5-[bromo(cycloheptyl)methyl]-2-chloro-3-methylthiophene
CID 102765001
1-[(S)-cyclopentyl-(4,5-dibromothiophen-2-yl)methyl]piperazine;dihydrochloride
CID 171283722
(1S,2R)-1-cyclopropyl-2-(4,5-dibromothiophen-2-yl)ethane-1,2-diamine
CID 130826862
(4,5-dibromothiophen-2-yl)-(oxan-3-yl)methanol
CID 80535369
3-bromo-2-chloro-5-[chloro(cyclooctyl)methyl]thiophene
CID 102836286
2-[bromo(cyclopentyl)methyl]-5-methylthiophene
CID 63435697

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).