4-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]oxane

C11H14Br2OS — CID 65278822

IUPAC4-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]oxane
SMILESCc1cc(Br)c(C(Br)C2CCOCC2)s1
InChIInChI=1S/C11H14Br2OS/c1-7-6-9(12)11(15-7)10(13)8-2-4-14-5-3-8/h6,8,10H,2-5H2,1H3
InChIKeyLMCUZEJARCMWEX-UHFFFAOYSA-N
MW354.11 g/mol
LogP4.68
Rot. Bonds2

About 4-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]oxane

4-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]oxane (PubChem CID 65278822) has the molecular formula C11H14Br2OS and a molecular weight of 354.11 g/mol. Its IUPAC name is 4-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]oxane.

Molecular Properties

Compound Name4-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]oxane
PubChem CID65278822
Molecular FormulaC11H14Br2OS
Molecular Weight354.11 g/mol
Exact Mass351.91
IUPAC Name4-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]oxane
SMILESCc1cc(Br)c(C(Br)C2CCOCC2)s1
InChIInChI=1S/C11H14Br2OS/c1-7-6-9(12)11(15-7)10(13)8-2-4-14-5-3-8/h6,8,10H,2-5H2,1H3
InChIKeyLMCUZEJARCMWEX-UHFFFAOYSA-N
XLogP4.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.11
LogP ≤ 54.68
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

4-[bromo-(5-methylthiophen-2-yl)methyl]oxane
CID 62905520
3-bromo-2-(1-bromo-2-cyclopropylpropyl)-5-methylthiophene
CID 83149091
2-[bromo(cyclobutyl)methyl]-3,5-dimethylthiophene
CID 81158372
2-[bromo(cycloheptyl)methyl]-3,5-dimethylthiophene
CID 81157820
2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 65278611
3-bromo-2-[bromo-[(1R,2R)-2-ethylcyclopropyl]methyl]-5-methylthiophene
CID 130805080
3-bromo-2-[bromo-(2,2-dimethylcyclopentyl)methyl]-5-methylthiophene
CID 107182444
3-bromo-2-(1-chloro-2-cyclopropylpropyl)-5-methylthiophene
CID 83148973
3-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 65278725
4-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]oxane
CID 65433192
(3,5-dimethylthiophen-2-yl)-(oxolan-3-yl)methanol
CID 81157613
4-[bromo-(2-bromo-4-methoxyphenyl)methyl]oxane
CID 62906753

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]oxane?
The IUPAC name of 4-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]oxane (CID 65278822) is 4-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]oxane.
What is the SMILES notation for 4-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]oxane?
The canonical SMILES for 4-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]oxane is Cc1cc(Br)c(C(Br)C2CCOCC2)s1.
What is the InChIKey of 4-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]oxane?
The InChIKey is LMCUZEJARCMWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Br2OS/c1-7-6-9(12)11(15-7)10(13)8-2-4-14-5-3-8/h6,8,10H,2-5H2,1H3.
What are the key properties of 4-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]oxane?
4-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]oxane has a molecular weight of 354.11 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]oxane is sourced from PubChem (CID 65278822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).