3-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-2-methyloxolane

C12H17BrOS — CID 79762730

IUPAC3-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-2-methyloxolane
SMILESCc1cc(C(Br)C2CCOC2C)c(C)s1
InChIInChI=1S/C12H17BrOS/c1-7-6-11(9(3)15-7)12(13)10-4-5-14-8(10)2/h6,8,10,12H,4-5H2,1-3H3
InChIKeyIKMVGKKLVMXGCS-UHFFFAOYSA-N
MW289.24 g/mol
LogP4.23
Rot. Bonds2

About 3-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-2-methyloxolane

3-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-2-methyloxolane (PubChem CID 79762730) has the molecular formula C12H17BrOS and a molecular weight of 289.24 g/mol. Its IUPAC name is 3-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-2-methyloxolane.

Molecular Properties

Compound Name3-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-2-methyloxolane
PubChem CID79762730
Molecular FormulaC12H17BrOS
Molecular Weight289.24 g/mol
Exact Mass288.02
IUPAC Name3-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-2-methyloxolane
SMILESCc1cc(C(Br)C2CCOC2C)c(C)s1
InChIInChI=1S/C12H17BrOS/c1-7-6-11(9(3)15-7)12(13)10-4-5-14-8(10)2/h6,8,10,12H,4-5H2,1-3H3
InChIKeyIKMVGKKLVMXGCS-UHFFFAOYSA-N
XLogP4.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-2-methyloxolane?
The IUPAC name of 3-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-2-methyloxolane (CID 79762730) is 3-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-2-methyloxolane.
What is the SMILES notation for 3-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-2-methyloxolane?
The canonical SMILES for 3-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-2-methyloxolane is Cc1cc(C(Br)C2CCOC2C)c(C)s1.
What is the InChIKey of 3-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-2-methyloxolane?
The InChIKey is IKMVGKKLVMXGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrOS/c1-7-6-11(9(3)15-7)12(13)10-4-5-14-8(10)2/h6,8,10,12H,4-5H2,1-3H3.
What are the key properties of 3-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-2-methyloxolane?
3-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-2-methyloxolane has a molecular weight of 289.24 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-2-methyloxolane is sourced from PubChem (CID 79762730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).