3-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylbutanoic acid

C11H14O3S2 — CID 82182801

IUPAC3-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylbutanoic acid
SMILESCC(C)C(SCC(=O)c1cccs1)C(=O)O
InChIInChI=1S/C11H14O3S2/c1-7(2)10(11(13)14)16-6-8(12)9-4-3-5-15-9/h3-5,7,10H,6H2,1-2H3,(H,13,14)
InChIKeyJPOMCKJLHDXMRW-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.77
Rot. Bonds6

About 3-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylbutanoic acid

3-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylbutanoic acid (PubChem CID 82182801) has the molecular formula C11H14O3S2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylbutanoic acid
PubChem CID82182801
Molecular FormulaC11H14O3S2
Molecular Weight258.36 g/mol
Exact Mass258.04
IUPAC Name3-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylbutanoic acid
SMILESCC(C)C(SCC(=O)c1cccs1)C(=O)O
InChIInChI=1S/C11H14O3S2/c1-7(2)10(11(13)14)16-6-8(12)9-4-3-5-15-9/h3-5,7,10H,6H2,1-2H3,(H,13,14)
InChIKeyJPOMCKJLHDXMRW-UHFFFAOYSA-N
XLogP2.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylbutylsulfanyl)-1-thiophen-2-ylethanone
CID 107752740
2-phenylsulfanyl-1-thiophen-2-ylethanone
CID 11042682
3-methyl-1-thiophen-2-ylpentan-1-one
CID 62621870
4-amino-1-thiophen-2-ylpentan-1-one
CID 116571816
3-amino-4-methyl-1-thiophen-2-ylpentan-1-one
CID 116606438
1-thiophen-2-ylpropan-1-one
CID 26179
3-(2-oxo-2-thiophen-2-ylethyl)sulfanylpropanoic acid
CID 71162297
CID 134847075
CID 134847075
(2R)-2-amino-4-oxo-4-thiophen-2-ylbutanoic acid
CID 908362
2-amino-4-oxo-4-thiophen-2-ylbutanoic acid;hydrochloride
CID 71756870
2-methyl-1-phenyl-4-thiophen-2-ylbutane-1,4-dione
CID 2802249
2-[butan-2-yl(ethyl)amino]-1-thiophen-2-ylethanone
CID 43795972

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylbutanoic acid?
The IUPAC name of 3-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylbutanoic acid (CID 82182801) is 3-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylbutanoic acid.
What is the SMILES notation for 3-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylbutanoic acid?
The canonical SMILES for 3-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylbutanoic acid is CC(C)C(SCC(=O)c1cccs1)C(=O)O.
What is the InChIKey of 3-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylbutanoic acid?
The InChIKey is JPOMCKJLHDXMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S2/c1-7(2)10(11(13)14)16-6-8(12)9-4-3-5-15-9/h3-5,7,10H,6H2,1-2H3,(H,13,14).
What are the key properties of 3-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylbutanoic acid?
3-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylbutanoic acid has a molecular weight of 258.36 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylbutanoic acid is sourced from PubChem (CID 82182801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).