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

C12H16O2S — CID 114971833

IUPAC(4,5-dimethylthiophen-2-yl)-(oxan-4-yl)methanone
SMILESCc1cc(C(=O)C2CCOCC2)sc1C
InChIInChI=1S/C12H16O2S/c1-8-7-11(15-9(8)2)12(13)10-3-5-14-6-4-10/h7,10H,3-6H2,1-2H3
InChIKeyQVRKNOKBBRHZIS-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.97
Rot. Bonds2

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

(4,5-dimethylthiophen-2-yl)-(oxan-4-yl)methanone (PubChem CID 114971833) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is (4,5-dimethylthiophen-2-yl)-(oxan-4-yl)methanone.

Molecular Properties

Compound Name(4,5-dimethylthiophen-2-yl)-(oxan-4-yl)methanone
PubChem CID114971833
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name(4,5-dimethylthiophen-2-yl)-(oxan-4-yl)methanone
SMILESCc1cc(C(=O)C2CCOCC2)sc1C
InChIInChI=1S/C12H16O2S/c1-8-7-11(15-9(8)2)12(13)10-3-5-14-6-4-10/h7,10H,3-6H2,1-2H3
InChIKeyQVRKNOKBBRHZIS-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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Frequently Asked Questions

What is the IUPAC name of (4,5-dimethylthiophen-2-yl)-(oxan-4-yl)methanone?
The IUPAC name of (4,5-dimethylthiophen-2-yl)-(oxan-4-yl)methanone (CID 114971833) is (4,5-dimethylthiophen-2-yl)-(oxan-4-yl)methanone.
What is the SMILES notation for (4,5-dimethylthiophen-2-yl)-(oxan-4-yl)methanone?
The canonical SMILES for (4,5-dimethylthiophen-2-yl)-(oxan-4-yl)methanone is Cc1cc(C(=O)C2CCOCC2)sc1C.
What is the InChIKey of (4,5-dimethylthiophen-2-yl)-(oxan-4-yl)methanone?
The InChIKey is QVRKNOKBBRHZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-8-7-11(15-9(8)2)12(13)10-3-5-14-6-4-10/h7,10H,3-6H2,1-2H3.
What are the key properties of (4,5-dimethylthiophen-2-yl)-(oxan-4-yl)methanone?
(4,5-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 (4,5-dimethylthiophen-2-yl)-(oxan-4-yl)methanone is sourced from PubChem (CID 114971833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).