(4-bromo-5-methylthiophen-2-yl)-(oxan-4-yl)methanone

C11H13BrO2S — CID 102826639

IUPAC(4-bromo-5-methylthiophen-2-yl)-(oxan-4-yl)methanone
SMILESCc1sc(C(=O)C2CCOCC2)cc1Br
InChIInChI=1S/C11H13BrO2S/c1-7-9(12)6-10(15-7)11(13)8-2-4-14-5-3-8/h6,8H,2-5H2,1H3
InChIKeyPGKNAILFBIKYMZ-UHFFFAOYSA-N
MW289.19 g/mol
LogP3.43
Rot. Bonds2

About (4-bromo-5-methylthiophen-2-yl)-(oxan-4-yl)methanone

(4-bromo-5-methylthiophen-2-yl)-(oxan-4-yl)methanone (PubChem CID 102826639) has the molecular formula C11H13BrO2S and a molecular weight of 289.19 g/mol. Its IUPAC name is (4-bromo-5-methylthiophen-2-yl)-(oxan-4-yl)methanone.

Molecular Properties

Compound Name(4-bromo-5-methylthiophen-2-yl)-(oxan-4-yl)methanone
PubChem CID102826639
Molecular FormulaC11H13BrO2S
Molecular Weight289.19 g/mol
Exact Mass287.98
IUPAC Name(4-bromo-5-methylthiophen-2-yl)-(oxan-4-yl)methanone
SMILESCc1sc(C(=O)C2CCOCC2)cc1Br
InChIInChI=1S/C11H13BrO2S/c1-7-9(12)6-10(15-7)11(13)8-2-4-14-5-3-8/h6,8H,2-5H2,1H3
InChIKeyPGKNAILFBIKYMZ-UHFFFAOYSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-methylthiophen-2-yl)-(oxan-4-yl)methanone?
The IUPAC name of (4-bromo-5-methylthiophen-2-yl)-(oxan-4-yl)methanone (CID 102826639) is (4-bromo-5-methylthiophen-2-yl)-(oxan-4-yl)methanone.
What is the SMILES notation for (4-bromo-5-methylthiophen-2-yl)-(oxan-4-yl)methanone?
The canonical SMILES for (4-bromo-5-methylthiophen-2-yl)-(oxan-4-yl)methanone is Cc1sc(C(=O)C2CCOCC2)cc1Br.
What is the InChIKey of (4-bromo-5-methylthiophen-2-yl)-(oxan-4-yl)methanone?
The InChIKey is PGKNAILFBIKYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2S/c1-7-9(12)6-10(15-7)11(13)8-2-4-14-5-3-8/h6,8H,2-5H2,1H3.
What are the key properties of (4-bromo-5-methylthiophen-2-yl)-(oxan-4-yl)methanone?
(4-bromo-5-methylthiophen-2-yl)-(oxan-4-yl)methanone has a molecular weight of 289.19 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-methylthiophen-2-yl)-(oxan-4-yl)methanone is sourced from PubChem (CID 102826639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).