3-[bromo-(3-bromothiophen-2-yl)methyl]oxane

C10H12Br2OS — CID 80536906

IUPAC3-[bromo-(3-bromothiophen-2-yl)methyl]oxane
SMILESBrc1ccsc1C(Br)C1CCCOC1
InChIInChI=1S/C10H12Br2OS/c11-8-3-5-14-10(8)9(12)7-2-1-4-13-6-7/h3,5,7,9H,1-2,4,6H2
InChIKeyYKULXSQXQASUBD-UHFFFAOYSA-N
MW340.08 g/mol
LogP4.37
Rot. Bonds2

About 3-[bromo-(3-bromothiophen-2-yl)methyl]oxane

3-[bromo-(3-bromothiophen-2-yl)methyl]oxane (PubChem CID 80536906) has the molecular formula C10H12Br2OS and a molecular weight of 340.08 g/mol. Its IUPAC name is 3-[bromo-(3-bromothiophen-2-yl)methyl]oxane.

Molecular Properties

Compound Name3-[bromo-(3-bromothiophen-2-yl)methyl]oxane
PubChem CID80536906
Molecular FormulaC10H12Br2OS
Molecular Weight340.08 g/mol
Exact Mass337.90
IUPAC Name3-[bromo-(3-bromothiophen-2-yl)methyl]oxane
SMILESBrc1ccsc1C(Br)C1CCCOC1
InChIInChI=1S/C10H12Br2OS/c11-8-3-5-14-10(8)9(12)7-2-1-4-13-6-7/h3,5,7,9H,1-2,4,6H2
InChIKeyYKULXSQXQASUBD-UHFFFAOYSA-N
XLogP4.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.08
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(S)-(3-bromothiophen-2-yl)-cyclohexylmethanamine
CID 130055125
3-bromo-2-(1-bromo-2-cyclopentylethyl)thiophene
CID 80536775
(R)-(3-bromothiophen-2-yl)-cyclobutylmethanamine;hydrochloride
CID 171211024
4-[bromo-(3-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene
CID 80536724
3-bromo-2-[chloro(cyclopropyl)methyl]thiophene
CID 80536056
3-[bromo-(4-butan-2-ylphenyl)methyl]oxane
CID 63438633
5-[bromo(oxan-3-yl)methyl]-1,3-dihydro-2-benzofuran
CID 55144249
3-[bromo-(2,4-difluorophenyl)methyl]oxane
CID 63013323
2-[(3-bromothiophen-2-yl)-hydroxymethyl]cyclopentan-1-ol
CID 130360823
2-(3-bromothiophen-2-yl)-1-(oxolan-3-yl)ethanol
CID 65148115
3-bromo-2-[bromo-(2,2,3,3-tetramethylcyclopropyl)methyl]thiophene
CID 80537266
(1R)-N-[1-(3-bromothiophen-2-yl)ethyl]-1-cyclopentylethanamine
CID 81394247

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(3-bromothiophen-2-yl)methyl]oxane?
The IUPAC name of 3-[bromo-(3-bromothiophen-2-yl)methyl]oxane (CID 80536906) is 3-[bromo-(3-bromothiophen-2-yl)methyl]oxane.
What is the SMILES notation for 3-[bromo-(3-bromothiophen-2-yl)methyl]oxane?
The canonical SMILES for 3-[bromo-(3-bromothiophen-2-yl)methyl]oxane is Brc1ccsc1C(Br)C1CCCOC1.
What is the InChIKey of 3-[bromo-(3-bromothiophen-2-yl)methyl]oxane?
The InChIKey is YKULXSQXQASUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Br2OS/c11-8-3-5-14-10(8)9(12)7-2-1-4-13-6-7/h3,5,7,9H,1-2,4,6H2.
What are the key properties of 3-[bromo-(3-bromothiophen-2-yl)methyl]oxane?
3-[bromo-(3-bromothiophen-2-yl)methyl]oxane has a molecular weight of 340.08 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(3-bromothiophen-2-yl)methyl]oxane is sourced from PubChem (CID 80536906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).