4-(5-methylthiophen-2-yl)-4-oxobutanoic acid

C9H10O3S — CID 2517627

IUPAC4-(5-methylthiophen-2-yl)-4-oxobutanoic acid
SMILESCc1ccc(C(=O)CCC(=O)O)s1
InChIInChI=1S/C9H10O3S/c1-6-2-4-8(13-6)7(10)3-5-9(11)12/h2,4H,3,5H2,1H3,(H,11,12)
InChIKeyBBGWOJJYYCDOAN-UHFFFAOYSA-N
MW198.24 g/mol
LogP2.10
Rot. Bonds4

About 4-(5-methylthiophen-2-yl)-4-oxobutanoic acid

4-(5-methylthiophen-2-yl)-4-oxobutanoic acid (PubChem CID 2517627) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 4-(5-methylthiophen-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5-methylthiophen-2-yl)-4-oxobutanoic acid
PubChem CID2517627
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name4-(5-methylthiophen-2-yl)-4-oxobutanoic acid
SMILESCc1ccc(C(=O)CCC(=O)O)s1
InChIInChI=1S/C9H10O3S/c1-6-2-4-8(13-6)7(10)3-5-9(11)12/h2,4H,3,5H2,1H3,(H,11,12)
InChIKeyBBGWOJJYYCDOAN-UHFFFAOYSA-N
XLogP2.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methylthiophen-2-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(5-methylthiophen-2-yl)-4-oxobutanoic acid (CID 2517627) is 4-(5-methylthiophen-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(5-methylthiophen-2-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(5-methylthiophen-2-yl)-4-oxobutanoic acid is Cc1ccc(C(=O)CCC(=O)O)s1.
What is the InChIKey of 4-(5-methylthiophen-2-yl)-4-oxobutanoic acid?
The InChIKey is BBGWOJJYYCDOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-6-2-4-8(13-6)7(10)3-5-9(11)12/h2,4H,3,5H2,1H3,(H,11,12).
What are the key properties of 4-(5-methylthiophen-2-yl)-4-oxobutanoic acid?
4-(5-methylthiophen-2-yl)-4-oxobutanoic acid has a molecular weight of 198.24 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylthiophen-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 2517627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).