3-(2-carboxyethylsulfinyl)propanoic acid

C6H10O5S — CID 2828740

IUPAC3-(2-carboxyethylsulfinyl)propanoic acid
SMILESO=C(O)CCS(=O)CCC(=O)O
InChIInChI=1S/C6H10O5S/c7-5(8)1-3-12(11)4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)
InChIKeyUXDHDPFGSDSRPS-UHFFFAOYSA-N
MW194.21 g/mol
LogP-0.32
Rot. Bonds6

About 3-(2-carboxyethylsulfinyl)propanoic acid

3-(2-carboxyethylsulfinyl)propanoic acid (PubChem CID 2828740) has the molecular formula C6H10O5S and a molecular weight of 194.21 g/mol. Its IUPAC name is 3-(2-carboxyethylsulfinyl)propanoic acid.

Molecular Properties

Compound Name3-(2-carboxyethylsulfinyl)propanoic acid
PubChem CID2828740
Molecular FormulaC6H10O5S
Molecular Weight194.21 g/mol
Exact Mass194.02
IUPAC Name3-(2-carboxyethylsulfinyl)propanoic acid
SMILESO=C(O)CCS(=O)CCC(=O)O
InChIInChI=1S/C6H10O5S/c7-5(8)1-3-12(11)4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)
InChIKeyUXDHDPFGSDSRPS-UHFFFAOYSA-N
XLogP-0.32
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethylsulfinyl)propanoic acid?
The IUPAC name of 3-(2-carboxyethylsulfinyl)propanoic acid (CID 2828740) is 3-(2-carboxyethylsulfinyl)propanoic acid.
What is the SMILES notation for 3-(2-carboxyethylsulfinyl)propanoic acid?
The canonical SMILES for 3-(2-carboxyethylsulfinyl)propanoic acid is O=C(O)CCS(=O)CCC(=O)O.
What is the InChIKey of 3-(2-carboxyethylsulfinyl)propanoic acid?
The InChIKey is UXDHDPFGSDSRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5S/c7-5(8)1-3-12(11)4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10).
What are the key properties of 3-(2-carboxyethylsulfinyl)propanoic acid?
3-(2-carboxyethylsulfinyl)propanoic acid has a molecular weight of 194.21 g/mol, XLogP of -0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethylsulfinyl)propanoic acid is sourced from PubChem (CID 2828740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).