(3,5-dimethylthiophen-2-yl)-(oxan-4-yl)methanone

C12H16O2S — CID 81156363

IUPAC(3,5-dimethylthiophen-2-yl)-(oxan-4-yl)methanone
SMILESCc1cc(C)c(C(=O)C2CCOCC2)s1
InChIInChI=1S/C12H16O2S/c1-8-7-9(2)15-12(8)11(13)10-3-5-14-6-4-10/h7,10H,3-6H2,1-2H3
InChIKeyZOANDOBMJWAHEH-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.97
Rot. Bonds2

About (3,5-dimethylthiophen-2-yl)-(oxan-4-yl)methanone

(3,5-dimethylthiophen-2-yl)-(oxan-4-yl)methanone (PubChem CID 81156363) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is (3,5-dimethylthiophen-2-yl)-(oxan-4-yl)methanone.

Molecular Properties

Compound Name(3,5-dimethylthiophen-2-yl)-(oxan-4-yl)methanone
PubChem CID81156363
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name(3,5-dimethylthiophen-2-yl)-(oxan-4-yl)methanone
SMILESCc1cc(C)c(C(=O)C2CCOCC2)s1
InChIInChI=1S/C12H16O2S/c1-8-7-9(2)15-12(8)11(13)10-3-5-14-6-4-10/h7,10H,3-6H2,1-2H3
InChIKeyZOANDOBMJWAHEH-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4,5-dimethylthiophen-2-yl)-(oxan-4-yl)methanone
CID 114971833
(4-bromo-5-methylthiophen-2-yl)-(oxan-4-yl)methanone
CID 102826639
(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanone
CID 63935252
(1,5-dimethylpyrazol-3-yl)-(oxan-4-yl)methanone
CID 130244369
cyclobutyl-(2,5-dimethylthiophen-3-yl)methanone
CID 43161431
(3,5-difluorophenyl)-(oxan-4-yl)methanone
CID 63936069
oxan-4-yl-(2,4,5-trifluorophenyl)methanone
CID 103301496
1-(2,5-dimethylthiophen-3-yl)-2-[methyl(oxan-4-yl)amino]ethanone
CID 43797490
oxan-4-yl(thieno[3,2-b]thiophen-5-yl)methanone
CID 114971804
(2,6-dimethyl-3-pyridinyl)-(oxan-4-yl)methanone
CID 105099428
[4-(furan-2-yl)-2-(methylamino)-1,3-thiazol-5-yl]-(oxan-4-yl)methanone
CID 87218284
(2-methoxy-4-methylphenyl)-(oxan-4-yl)methanone
CID 106790174

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylthiophen-2-yl)-(oxan-4-yl)methanone?
The IUPAC name of (3,5-dimethylthiophen-2-yl)-(oxan-4-yl)methanone (CID 81156363) is (3,5-dimethylthiophen-2-yl)-(oxan-4-yl)methanone.
What is the SMILES notation for (3,5-dimethylthiophen-2-yl)-(oxan-4-yl)methanone?
The canonical SMILES for (3,5-dimethylthiophen-2-yl)-(oxan-4-yl)methanone is Cc1cc(C)c(C(=O)C2CCOCC2)s1.
What is the InChIKey of (3,5-dimethylthiophen-2-yl)-(oxan-4-yl)methanone?
The InChIKey is ZOANDOBMJWAHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-8-7-9(2)15-12(8)11(13)10-3-5-14-6-4-10/h7,10H,3-6H2,1-2H3.
What are the key properties of (3,5-dimethylthiophen-2-yl)-(oxan-4-yl)methanone?
(3,5-dimethylthiophen-2-yl)-(oxan-4-yl)methanone has a molecular weight of 224.32 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylthiophen-2-yl)-(oxan-4-yl)methanone is sourced from PubChem (CID 81156363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).