4-(5-chloro-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid

C11H13ClO3S — CID 102763256

IUPAC4-(5-chloro-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCc1cc(C(=O)CC(C)(C)C(=O)O)sc1Cl
InChIInChI=1S/C11H13ClO3S/c1-6-4-8(16-9(6)12)7(13)5-11(2,3)10(14)15/h4H,5H2,1-3H3,(H,14,15)
InChIKeyAGAAMTAHWJZOGP-UHFFFAOYSA-N
MW260.74 g/mol
LogP3.39
Rot. Bonds4

About 4-(5-chloro-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid

4-(5-chloro-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 102763256) has the molecular formula C11H13ClO3S and a molecular weight of 260.74 g/mol. Its IUPAC name is 4-(5-chloro-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5-chloro-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
PubChem CID102763256
Molecular FormulaC11H13ClO3S
Molecular Weight260.74 g/mol
Exact Mass260.03
IUPAC Name4-(5-chloro-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCc1cc(C(=O)CC(C)(C)C(=O)O)sc1Cl
InChIInChI=1S/C11H13ClO3S/c1-6-4-8(16-9(6)12)7(13)5-11(2,3)10(14)15/h4H,5H2,1-3H3,(H,14,15)
InChIKeyAGAAMTAHWJZOGP-UHFFFAOYSA-N
XLogP3.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 79996886
2-chloro-1-(5-chloro-4-methylthiophen-2-yl)ethanone
CID 102762735
1-(5-chloro-4-methylthiophen-2-yl)-3,5,5-trimethylhexan-1-one
CID 102762930
4-(3,5-dimethylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 81157455
1-(5-chloro-4-methylthiophen-2-yl)-2-methyl-2-phenylpropan-1-one
CID 102762770
1-(5-chloro-4-methylthiophen-2-yl)-2-(2,5-dimethylphenyl)ethanone
CID 102762888
4-(4-chloro-2-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 24727274
1-(5-chloro-4-methylthiophen-2-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103206875
1-(5-chloro-4-methylthiophen-2-yl)-2-methyl-2-methylsulfonylpropan-1-one
CID 102762845
5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 79997573
ethyl 2-(5-chloro-4-methylthiophen-2-yl)-2-oxoacetate
CID 102764348
(5-chloro-4-methylthiophen-2-yl)-(1-phenylcyclopropyl)methanone
CID 102763056

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(5-chloro-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid (CID 102763256) is 4-(5-chloro-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(5-chloro-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(5-chloro-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid is Cc1cc(C(=O)CC(C)(C)C(=O)O)sc1Cl.
What is the InChIKey of 4-(5-chloro-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is AGAAMTAHWJZOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3S/c1-6-4-8(16-9(6)12)7(13)5-11(2,3)10(14)15/h4H,5H2,1-3H3,(H,14,15).
What are the key properties of 4-(5-chloro-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid?
4-(5-chloro-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 260.74 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 102763256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).