3-(3-methyl-2-oxobutyl)sulfanylpropanoic acid

C8H14O3S — CID 89326482

IUPAC3-(3-methyl-2-oxobutyl)sulfanylpropanoic acid
SMILESCC(C)C(=O)CSCCC(=O)O
InChIInChI=1S/C8H14O3S/c1-6(2)7(9)5-12-4-3-8(10)11/h6H,3-5H2,1-2H3,(H,10,11)
InChIKeyNCAWFWGDCXIMAO-UHFFFAOYSA-N
MW190.26 g/mol
LogP1.42
Rot. Bonds6

About 3-(3-methyl-2-oxobutyl)sulfanylpropanoic acid

3-(3-methyl-2-oxobutyl)sulfanylpropanoic acid (PubChem CID 89326482) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is 3-(3-methyl-2-oxobutyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(3-methyl-2-oxobutyl)sulfanylpropanoic acid
PubChem CID89326482
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name3-(3-methyl-2-oxobutyl)sulfanylpropanoic acid
SMILESCC(C)C(=O)CSCCC(=O)O
InChIInChI=1S/C8H14O3S/c1-6(2)7(9)5-12-4-3-8(10)11/h6H,3-5H2,1-2H3,(H,10,11)
InChIKeyNCAWFWGDCXIMAO-UHFFFAOYSA-N
XLogP1.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2-oxobutyl)sulfanylpropanoic acid?
The IUPAC name of 3-(3-methyl-2-oxobutyl)sulfanylpropanoic acid (CID 89326482) is 3-(3-methyl-2-oxobutyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(3-methyl-2-oxobutyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(3-methyl-2-oxobutyl)sulfanylpropanoic acid is CC(C)C(=O)CSCCC(=O)O.
What is the InChIKey of 3-(3-methyl-2-oxobutyl)sulfanylpropanoic acid?
The InChIKey is NCAWFWGDCXIMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-6(2)7(9)5-12-4-3-8(10)11/h6H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 3-(3-methyl-2-oxobutyl)sulfanylpropanoic acid?
3-(3-methyl-2-oxobutyl)sulfanylpropanoic acid has a molecular weight of 190.26 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-oxobutyl)sulfanylpropanoic acid is sourced from PubChem (CID 89326482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).