1-(5-chlorothiophen-2-yl)-4-methoxy-4-methylpentan-1-one

C11H15ClO2S — CID 103024754

IUPAC1-(5-chlorothiophen-2-yl)-4-methoxy-4-methylpentan-1-one
SMILESCOC(C)(C)CCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C11H15ClO2S/c1-11(2,14-3)7-6-8(13)9-4-5-10(12)15-9/h4-5H,6-7H2,1-3H3
InChIKeyNYSKZVJIFQHGAS-UHFFFAOYSA-N
MW246.76 g/mol
LogP3.79
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)-4-methoxy-4-methylpentan-1-one

1-(5-chlorothiophen-2-yl)-4-methoxy-4-methylpentan-1-one (PubChem CID 103024754) has the molecular formula C11H15ClO2S and a molecular weight of 246.76 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-4-methoxy-4-methylpentan-1-one.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-4-methoxy-4-methylpentan-1-one
PubChem CID103024754
Molecular FormulaC11H15ClO2S
Molecular Weight246.76 g/mol
Exact Mass246.05
IUPAC Name1-(5-chlorothiophen-2-yl)-4-methoxy-4-methylpentan-1-one
SMILESCOC(C)(C)CCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C11H15ClO2S/c1-11(2,14-3)7-6-8(13)9-4-5-10(12)15-9/h4-5H,6-7H2,1-3H3
InChIKeyNYSKZVJIFQHGAS-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.76
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-4-methyl-1-(5-methylthiophen-2-yl)pentan-1-one
CID 103024423
4-amino-1-(5-chlorothiophen-2-yl)-4-methylpentan-1-one
CID 116571258
1-(5-chlorothiophen-2-yl)pentane-1,4-dione
CID 82127105
4-(5-chlorothiophen-2-yl)-N-methoxy-4-oxobutanamide
CID 43054602
methyl 4-(5-chlorothiophen-2-yl)-2,4-dioxobutanoate
CID 4962746
amino 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 142178615
1-(4,5-dibromothiophen-2-yl)-4-methoxy-4-methylpentan-1-one
CID 103024578
1-(5-chlorothiophen-2-yl)-3-(diethylamino)propan-1-one
CID 79017302
4-amino-1-(5-chlorothiophen-2-yl)pentan-1-one
CID 116571571
1-(5-chlorothiophen-2-yl)butane-1,3-dione
CID 43439048
1-(5-chlorothiophen-2-yl)-4-(4-methylphenyl)butane-1,4-dione;ethane
CID 144689529
3-amino-1-(5-chlorothiophen-2-yl)-4,4-dimethylpentan-1-one
CID 116608376

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-4-methoxy-4-methylpentan-1-one?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-4-methoxy-4-methylpentan-1-one (CID 103024754) is 1-(5-chlorothiophen-2-yl)-4-methoxy-4-methylpentan-1-one.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-4-methoxy-4-methylpentan-1-one?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-4-methoxy-4-methylpentan-1-one is COC(C)(C)CCC(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-4-methoxy-4-methylpentan-1-one?
The InChIKey is NYSKZVJIFQHGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO2S/c1-11(2,14-3)7-6-8(13)9-4-5-10(12)15-9/h4-5H,6-7H2,1-3H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-4-methoxy-4-methylpentan-1-one?
1-(5-chlorothiophen-2-yl)-4-methoxy-4-methylpentan-1-one has a molecular weight of 246.76 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-4-methoxy-4-methylpentan-1-one is sourced from PubChem (CID 103024754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).