3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid

C8H14O6S2 — CID 174828911

IUPAC3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid
SMILESO=C(O)CCSCCC(=O)O.O=C(O)CS
InChIInChI=1S/C6H10O4S.C2H4O2S/c7-5(8)1-3-11-4-2-6(9)10;3-2(4)1-5/h1-4H2,(H,7,8)(H,9,10);5H,1H2,(H,3,4)
InChIKeyTZEXUEVIFWMIJU-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.67
Rot. Bonds7

About 3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid

3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid (PubChem CID 174828911) has the molecular formula C8H14O6S2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid.

Molecular Properties

Compound Name3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid
PubChem CID174828911
Molecular FormulaC8H14O6S2
Molecular Weight270.33 g/mol
Exact Mass270.02
IUPAC Name3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid
SMILESO=C(O)CCSCCC(=O)O.O=C(O)CS
InChIInChI=1S/C6H10O4S.C2H4O2S/c7-5(8)1-3-11-4-2-6(9)10;3-2(4)1-5/h1-4H2,(H,7,8)(H,9,10);5H,1H2,(H,3,4)
InChIKeyTZEXUEVIFWMIJU-UHFFFAOYSA-N
XLogP0.67
TPSA111.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride
CID 173005552
2-(2-hydroxyethylsulfanyl)ethanol;bis(2-sulfanylacetic acid)
CID 118376983
3-(hydroxymethylsulfanyl)propanoic acid
CID 54452480
3-(2-carboxysulfanylethylsulfanyl)propanoic acid
CID 19020194
sodium 3-(2-carboxyethylsulfanyl)propanoate
CID 23662145
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
3-(3-methylbut-3-enylsulfanyl)propanoic acid
CID 114471335
manganese;2-sulfanylacetic acid
CID 175094975
cobalt;2-sulfanylacetic acid
CID 88801503
CID 57473469
CID 57473469
2-sulfanylacetic acid;hydrochloride
CID 87316601
3-(2-cyanoethylsulfanyl)propanoic acid
CID 20525116

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid?
The IUPAC name of 3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid (CID 174828911) is 3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid.
What is the SMILES notation for 3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid?
The canonical SMILES for 3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid is O=C(O)CCSCCC(=O)O.O=C(O)CS.
What is the InChIKey of 3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid?
The InChIKey is TZEXUEVIFWMIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S.C2H4O2S/c7-5(8)1-3-11-4-2-6(9)10;3-2(4)1-5/h1-4H2,(H,7,8)(H,9,10);5H,1H2,(H,3,4).
What are the key properties of 3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid?
3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid has a molecular weight of 270.33 g/mol, XLogP of 0.67, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid is sourced from PubChem (CID 174828911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).