1-(3-chlorothiophen-2-yl)-2-methoxy-3,3-dimethylbutan-1-one

C11H15ClO2S — CID 107359452

IUPAC1-(3-chlorothiophen-2-yl)-2-methoxy-3,3-dimethylbutan-1-one
SMILESCOC(C(=O)c1sccc1Cl)C(C)(C)C
InChIInChI=1S/C11H15ClO2S/c1-11(2,3)10(14-4)8(13)9-7(12)5-6-15-9/h5-6,10H,1-4H3
InChIKeyWEUPIFNXSGHIBI-UHFFFAOYSA-N
MW246.76 g/mol
LogP3.65
Rot. Bonds3

About 1-(3-chlorothiophen-2-yl)-2-methoxy-3,3-dimethylbutan-1-one

1-(3-chlorothiophen-2-yl)-2-methoxy-3,3-dimethylbutan-1-one (PubChem CID 107359452) has the molecular formula C11H15ClO2S and a molecular weight of 246.76 g/mol. Its IUPAC name is 1-(3-chlorothiophen-2-yl)-2-methoxy-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(3-chlorothiophen-2-yl)-2-methoxy-3,3-dimethylbutan-1-one
PubChem CID107359452
Molecular FormulaC11H15ClO2S
Molecular Weight246.76 g/mol
Exact Mass246.05
IUPAC Name1-(3-chlorothiophen-2-yl)-2-methoxy-3,3-dimethylbutan-1-one
SMILESCOC(C(=O)c1sccc1Cl)C(C)(C)C
InChIInChI=1S/C11H15ClO2S/c1-11(2,3)10(14-4)8(13)9-7(12)5-6-15-9/h5-6,10H,1-4H3
InChIKeyWEUPIFNXSGHIBI-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.76
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorothiophen-2-yl)-2-methoxy-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(3-chlorothiophen-2-yl)-2-methoxy-3,3-dimethylbutan-1-one (CID 107359452) is 1-(3-chlorothiophen-2-yl)-2-methoxy-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(3-chlorothiophen-2-yl)-2-methoxy-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(3-chlorothiophen-2-yl)-2-methoxy-3,3-dimethylbutan-1-one is COC(C(=O)c1sccc1Cl)C(C)(C)C.
What is the InChIKey of 1-(3-chlorothiophen-2-yl)-2-methoxy-3,3-dimethylbutan-1-one?
The InChIKey is WEUPIFNXSGHIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO2S/c1-11(2,3)10(14-4)8(13)9-7(12)5-6-15-9/h5-6,10H,1-4H3.
What are the key properties of 1-(3-chlorothiophen-2-yl)-2-methoxy-3,3-dimethylbutan-1-one?
1-(3-chlorothiophen-2-yl)-2-methoxy-3,3-dimethylbutan-1-one has a molecular weight of 246.76 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorothiophen-2-yl)-2-methoxy-3,3-dimethylbutan-1-one is sourced from PubChem (CID 107359452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).