2-methoxy-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one

C11H16O2S — CID 116708572

IUPAC2-methoxy-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one
SMILESCOC(C(=O)c1csc(C)c1)C(C)C
InChIInChI=1S/C11H16O2S/c1-7(2)11(13-4)10(12)9-5-8(3)14-6-9/h5-7,11H,1-4H3
InChIKeyJTGPNSNTWOVHID-UHFFFAOYSA-N
MW212.31 g/mol
LogP2.91
Rot. Bonds4

About 2-methoxy-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one

2-methoxy-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one (PubChem CID 116708572) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 2-methoxy-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one.

Molecular Properties

Compound Name2-methoxy-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one
PubChem CID116708572
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name2-methoxy-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one
SMILESCOC(C(=O)c1csc(C)c1)C(C)C
InChIInChI=1S/C11H16O2S/c1-7(2)11(13-4)10(12)9-5-8(3)14-6-9/h5-7,11H,1-4H3
InChIKeyJTGPNSNTWOVHID-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-1-(5-methylthiophen-3-yl)propan-1-one
CID 79617007
2-hydroxy-1-(5-methylthiophen-3-yl)propan-1-one
CID 103451508
2-methoxy-3-methyl-1-(5-methyl-3-pyridinyl)butan-1-one
CID 116708503
2-(aminomethyl)-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one
CID 116574089
2-methyl-3-(methylamino)-1-(5-methylthiophen-3-yl)propan-1-one
CID 116587029
2,2-diethoxy-1-(5-methylthiophen-3-yl)ethanone
CID 79495934
1-(3,5-difluorophenyl)-2-methoxy-3-methylbutan-1-one
CID 116708370
2-amino-4-methyl-1-(5-methylthiophen-3-yl)pentan-1-one
CID 116553665
tert-butyl 5-methylthiophene-3-carboxylate
CID 101043264
1-(5-methylthiophen-3-yl)-2-propan-2-yloxyethanone
CID 105106137
1-(5-fluoro-3-pyridinyl)-2-methoxy-3-methylbutan-1-one
CID 116708326
1-(4-bromothiophen-3-yl)-2-methoxy-3-methylbutan-1-one
CID 116708424

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one?
The IUPAC name of 2-methoxy-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one (CID 116708572) is 2-methoxy-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one.
What is the SMILES notation for 2-methoxy-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one?
The canonical SMILES for 2-methoxy-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one is COC(C(=O)c1csc(C)c1)C(C)C.
What is the InChIKey of 2-methoxy-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one?
The InChIKey is JTGPNSNTWOVHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-7(2)11(13-4)10(12)9-5-8(3)14-6-9/h5-7,11H,1-4H3.
What are the key properties of 2-methoxy-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one?
2-methoxy-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one has a molecular weight of 212.31 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-methyl-1-(5-methylthiophen-3-yl)butan-1-one is sourced from PubChem (CID 116708572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).