4-methoxy-4-methyl-1-thiophen-2-ylhexan-3-one

C12H18O2S — CID 116746515

IUPAC4-methoxy-4-methyl-1-thiophen-2-ylhexan-3-one
SMILESCCC(C)(OC)C(=O)CCc1cccs1
InChIInChI=1S/C12H18O2S/c1-4-12(2,14-3)11(13)8-7-10-6-5-9-15-10/h5-6,9H,4,7-8H2,1-3H3
InChIKeyOEWYIESAVUTZJN-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.06
Rot. Bonds6

About 4-methoxy-4-methyl-1-thiophen-2-ylhexan-3-one

4-methoxy-4-methyl-1-thiophen-2-ylhexan-3-one (PubChem CID 116746515) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 4-methoxy-4-methyl-1-thiophen-2-ylhexan-3-one.

Molecular Properties

Compound Name4-methoxy-4-methyl-1-thiophen-2-ylhexan-3-one
PubChem CID116746515
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name4-methoxy-4-methyl-1-thiophen-2-ylhexan-3-one
SMILESCCC(C)(OC)C(=O)CCc1cccs1
InChIInChI=1S/C12H18O2S/c1-4-12(2,14-3)11(13)8-7-10-6-5-9-15-10/h5-6,9H,4,7-8H2,1-3H3
InChIKeyOEWYIESAVUTZJN-UHFFFAOYSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 103447105
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1-(4-methoxyphenyl)-3-thiophen-2-ylpropan-1-one
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4-methoxy-1-thiophen-2-ylhexan-3-one
CID 116707110
4-ethyl-4-methoxy-1-thiophen-2-ylhexan-3-ol
CID 116752710
1-tert-butylsulfanyl-4-thiophen-2-ylbutan-2-one
CID 65133641
ethyl 2-[methyl(3-thiophen-2-ylpropanoyl)amino]acetate
CID 55003743
methyl 3,3-dimethyl-5-thiophen-2-ylpentanoate
CID 14256071
1-(3,4-diethoxyphenyl)-3-thiophen-2-ylpropan-1-one
CID 114973274
N-ethyl-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide
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3-amino-3-methyl-1-thiophen-2-ylbutan-2-one
CID 57051031
methyl 2-(thiophen-2-ylmethyl)butanoate;methyl 3-thiophen-2-ylpropanoate
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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-methyl-1-thiophen-2-ylhexan-3-one?
The IUPAC name of 4-methoxy-4-methyl-1-thiophen-2-ylhexan-3-one (CID 116746515) is 4-methoxy-4-methyl-1-thiophen-2-ylhexan-3-one.
What is the SMILES notation for 4-methoxy-4-methyl-1-thiophen-2-ylhexan-3-one?
The canonical SMILES for 4-methoxy-4-methyl-1-thiophen-2-ylhexan-3-one is CCC(C)(OC)C(=O)CCc1cccs1.
What is the InChIKey of 4-methoxy-4-methyl-1-thiophen-2-ylhexan-3-one?
The InChIKey is OEWYIESAVUTZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-4-12(2,14-3)11(13)8-7-10-6-5-9-15-10/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 4-methoxy-4-methyl-1-thiophen-2-ylhexan-3-one?
4-methoxy-4-methyl-1-thiophen-2-ylhexan-3-one has a molecular weight of 226.34 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-methyl-1-thiophen-2-ylhexan-3-one is sourced from PubChem (CID 116746515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).