1-(3-methoxy-5-propan-2-ylthiophen-2-yl)propan-2-one

C11H16O2S — CID 112546203

IUPAC1-(3-methoxy-5-propan-2-ylthiophen-2-yl)propan-2-one
SMILESCOc1cc(C(C)C)sc1CC(C)=O
InChIInChI=1S/C11H16O2S/c1-7(2)10-6-9(13-4)11(14-10)5-8(3)12/h6-7H,5H2,1-4H3
InChIKeyZJFCVEWUYVTFCT-UHFFFAOYSA-N
MW212.31 g/mol
LogP3.01
Rot. Bonds4

About 1-(3-methoxy-5-propan-2-ylthiophen-2-yl)propan-2-one

1-(3-methoxy-5-propan-2-ylthiophen-2-yl)propan-2-one (PubChem CID 112546203) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 1-(3-methoxy-5-propan-2-ylthiophen-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(3-methoxy-5-propan-2-ylthiophen-2-yl)propan-2-one
PubChem CID112546203
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name1-(3-methoxy-5-propan-2-ylthiophen-2-yl)propan-2-one
SMILESCOc1cc(C(C)C)sc1CC(C)=O
InChIInChI=1S/C11H16O2S/c1-7(2)10-6-9(13-4)11(14-10)5-8(3)12/h6-7H,5H2,1-4H3
InChIKeyZJFCVEWUYVTFCT-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-5-propan-2-ylthiophen-2-yl)propan-2-one?
The IUPAC name of 1-(3-methoxy-5-propan-2-ylthiophen-2-yl)propan-2-one (CID 112546203) is 1-(3-methoxy-5-propan-2-ylthiophen-2-yl)propan-2-one.
What is the SMILES notation for 1-(3-methoxy-5-propan-2-ylthiophen-2-yl)propan-2-one?
The canonical SMILES for 1-(3-methoxy-5-propan-2-ylthiophen-2-yl)propan-2-one is COc1cc(C(C)C)sc1CC(C)=O.
What is the InChIKey of 1-(3-methoxy-5-propan-2-ylthiophen-2-yl)propan-2-one?
The InChIKey is ZJFCVEWUYVTFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-7(2)10-6-9(13-4)11(14-10)5-8(3)12/h6-7H,5H2,1-4H3.
What are the key properties of 1-(3-methoxy-5-propan-2-ylthiophen-2-yl)propan-2-one?
1-(3-methoxy-5-propan-2-ylthiophen-2-yl)propan-2-one has a molecular weight of 212.31 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-5-propan-2-ylthiophen-2-yl)propan-2-one is sourced from PubChem (CID 112546203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).