3-(2-carboxyethylsulfanyl)propanoic acid

C6H10O4S — CID 8096

IUPAC3-(2-carboxyethylsulfanyl)propanoic acid
SMILESO=C(O)CCSCCC(=O)O
InChIInChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)
InChIKeyODJQKYXPKWQWNK-UHFFFAOYSA-N
MW178.21 g/mol
LogP0.67
Rot. Bonds6

About 3-(2-carboxyethylsulfanyl)propanoic acid

3-(2-carboxyethylsulfanyl)propanoic acid (PubChem CID 8096) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is 3-(2-carboxyethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(2-carboxyethylsulfanyl)propanoic acid
PubChem CID8096
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Name3-(2-carboxyethylsulfanyl)propanoic acid
SMILESO=C(O)CCSCCC(=O)O
InChIInChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)
InChIKeyODJQKYXPKWQWNK-UHFFFAOYSA-N
XLogP0.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 50.67
H-Bond Donors ≤ 52
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-(2-carboxyethylsulfanyl)propanoic acid?
The IUPAC name of 3-(2-carboxyethylsulfanyl)propanoic acid (CID 8096) is 3-(2-carboxyethylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(2-carboxyethylsulfanyl)propanoic acid?
The canonical SMILES for 3-(2-carboxyethylsulfanyl)propanoic acid is O=C(O)CCSCCC(=O)O.
What is the InChIKey of 3-(2-carboxyethylsulfanyl)propanoic acid?
The InChIKey is ODJQKYXPKWQWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10).
What are the key properties of 3-(2-carboxyethylsulfanyl)propanoic acid?
3-(2-carboxyethylsulfanyl)propanoic acid has a molecular weight of 178.21 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethylsulfanyl)propanoic acid is sourced from PubChem (CID 8096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).