1-(5-ethylthiophen-2-yl)-3-methoxy-3-methylbutan-2-one

C12H18O2S — CID 79198557

IUPAC1-(5-ethylthiophen-2-yl)-3-methoxy-3-methylbutan-2-one
SMILESCCc1ccc(CC(=O)C(C)(C)OC)s1
InChIInChI=1S/C12H18O2S/c1-5-9-6-7-10(15-9)8-11(13)12(2,3)14-4/h6-7H,5,8H2,1-4H3
InChIKeyMELPTUJJZCRYDT-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.85
Rot. Bonds5

About 1-(5-ethylthiophen-2-yl)-3-methoxy-3-methylbutan-2-one

1-(5-ethylthiophen-2-yl)-3-methoxy-3-methylbutan-2-one (PubChem CID 79198557) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 1-(5-ethylthiophen-2-yl)-3-methoxy-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(5-ethylthiophen-2-yl)-3-methoxy-3-methylbutan-2-one
PubChem CID79198557
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name1-(5-ethylthiophen-2-yl)-3-methoxy-3-methylbutan-2-one
SMILESCCc1ccc(CC(=O)C(C)(C)OC)s1
InChIInChI=1S/C12H18O2S/c1-5-9-6-7-10(15-9)8-11(13)12(2,3)14-4/h6-7H,5,8H2,1-4H3
InChIKeyMELPTUJJZCRYDT-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethylthiophen-2-yl)-3-methoxy-3-methylbutan-2-one?
The IUPAC name of 1-(5-ethylthiophen-2-yl)-3-methoxy-3-methylbutan-2-one (CID 79198557) is 1-(5-ethylthiophen-2-yl)-3-methoxy-3-methylbutan-2-one.
What is the SMILES notation for 1-(5-ethylthiophen-2-yl)-3-methoxy-3-methylbutan-2-one?
The canonical SMILES for 1-(5-ethylthiophen-2-yl)-3-methoxy-3-methylbutan-2-one is CCc1ccc(CC(=O)C(C)(C)OC)s1.
What is the InChIKey of 1-(5-ethylthiophen-2-yl)-3-methoxy-3-methylbutan-2-one?
The InChIKey is MELPTUJJZCRYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-5-9-6-7-10(15-9)8-11(13)12(2,3)14-4/h6-7H,5,8H2,1-4H3.
What are the key properties of 1-(5-ethylthiophen-2-yl)-3-methoxy-3-methylbutan-2-one?
1-(5-ethylthiophen-2-yl)-3-methoxy-3-methylbutan-2-one has a molecular weight of 226.34 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethylthiophen-2-yl)-3-methoxy-3-methylbutan-2-one is sourced from PubChem (CID 79198557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).