3-acetylsulfinylpropanoic acid

C5H8O4S — CID 57083850

IUPAC3-acetylsulfinylpropanoic acid
SMILESCC(=O)S(=O)CCC(=O)O
InChIInChI=1S/C5H8O4S/c1-4(6)10(9)3-2-5(7)8/h2-3H2,1H3,(H,7,8)
InChIKeyXKXMVXMFXQZILA-UHFFFAOYSA-N
MW164.18 g/mol
LogP-0.24
Rot. Bonds3

About 3-acetylsulfinylpropanoic acid

3-acetylsulfinylpropanoic acid (PubChem CID 57083850) has the molecular formula C5H8O4S and a molecular weight of 164.18 g/mol. Its IUPAC name is 3-acetylsulfinylpropanoic acid.

Molecular Properties

Compound Name3-acetylsulfinylpropanoic acid
PubChem CID57083850
Molecular FormulaC5H8O4S
Molecular Weight164.18 g/mol
Exact Mass164.01
IUPAC Name3-acetylsulfinylpropanoic acid
SMILESCC(=O)S(=O)CCC(=O)O
InChIInChI=1S/C5H8O4S/c1-4(6)10(9)3-2-5(7)8/h2-3H2,1H3,(H,7,8)
InChIKeyXKXMVXMFXQZILA-UHFFFAOYSA-N
XLogP-0.24
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylpentylsulfinyl)propanoic acid
CID 62266783
3-(difluoromethylsulfinyl)propanoic acid
CID 60982980
acetamide;butanedioic acid
CID 175267619
hexanedioic acid;propan-2-one
CID 158520683
5-(2-methylsulfinylethylamino)pentanoic acid
CID 103266140
5-(2-methylpropylsulfinyl)pentanoic acid
CID 61304363
azane;butanedioic acid;methanol
CID 131741728
4-oxopentanoic acid;zinc
CID 87190982
acetic acid;butanoic acid
CID 158263120
acetic acid;butanoic acid
CID 87533224
3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfinylpropanoic acid
CID 55029169
4-(diethylcarbamoylsulfinyl)butanoic acid
CID 163386148

Frequently Asked Questions

What is the IUPAC name of 3-acetylsulfinylpropanoic acid?
The IUPAC name of 3-acetylsulfinylpropanoic acid (CID 57083850) is 3-acetylsulfinylpropanoic acid.
What is the SMILES notation for 3-acetylsulfinylpropanoic acid?
The canonical SMILES for 3-acetylsulfinylpropanoic acid is CC(=O)S(=O)CCC(=O)O.
What is the InChIKey of 3-acetylsulfinylpropanoic acid?
The InChIKey is XKXMVXMFXQZILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4S/c1-4(6)10(9)3-2-5(7)8/h2-3H2,1H3,(H,7,8).
What are the key properties of 3-acetylsulfinylpropanoic acid?
3-acetylsulfinylpropanoic acid has a molecular weight of 164.18 g/mol, XLogP of -0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylsulfinylpropanoic acid is sourced from PubChem (CID 57083850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).