3-(2-carboxysulfanylethylsulfanyl)propanoic acid

C6H10O4S2 — CID 19020194

IUPAC3-(2-carboxysulfanylethylsulfanyl)propanoic acid
SMILESO=C(O)CCSCCSC(=O)O
InChIInChI=1S/C6H10O4S2/c7-5(8)1-2-11-3-4-12-6(9)10/h1-4H2,(H,7,8)(H,9,10)
InChIKeyIVXUKNDKGRMGII-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.61
Rot. Bonds6

About 3-(2-carboxysulfanylethylsulfanyl)propanoic acid

3-(2-carboxysulfanylethylsulfanyl)propanoic acid (PubChem CID 19020194) has the molecular formula C6H10O4S2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 3-(2-carboxysulfanylethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(2-carboxysulfanylethylsulfanyl)propanoic acid
PubChem CID19020194
Molecular FormulaC6H10O4S2
Molecular Weight210.28 g/mol
Exact Mass210.00
IUPAC Name3-(2-carboxysulfanylethylsulfanyl)propanoic acid
SMILESO=C(O)CCSCCSC(=O)O
InChIInChI=1S/C6H10O4S2/c7-5(8)1-2-11-3-4-12-6(9)10/h1-4H2,(H,7,8)(H,9,10)
InChIKeyIVXUKNDKGRMGII-UHFFFAOYSA-N
XLogP1.61
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride
CID 173005552
3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid
CID 174828911
3-(hydroxymethylsulfanyl)propanoic acid
CID 54452480
sodium 3-(2-carboxyethylsulfanyl)propanoate
CID 23662145
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
3-(3-methylbut-3-enylsulfanyl)propanoic acid
CID 114471335
3-(2-cyanoethylsulfanyl)propanoic acid
CID 20525116
3-(2-methoxyethylsulfanyl)propanoic acid
CID 24706502
(E)-but-2-enedioic acid;3-(2-carboxyethylsulfanyl)propanoic acid;(Z)-2,3-dihydroxybut-2-enedioic acid
CID 158999056
3-(2-oxopropylsulfanyl)propanoic acid
CID 12024482
3-(2-carboxyethylsulfanyl)propanoic acid;1,2-xylene
CID 70572078
3-(3-methoxypropylsulfanyl)propanoic acid
CID 60779029

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxysulfanylethylsulfanyl)propanoic acid?
The IUPAC name of 3-(2-carboxysulfanylethylsulfanyl)propanoic acid (CID 19020194) is 3-(2-carboxysulfanylethylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(2-carboxysulfanylethylsulfanyl)propanoic acid?
The canonical SMILES for 3-(2-carboxysulfanylethylsulfanyl)propanoic acid is O=C(O)CCSCCSC(=O)O.
What is the InChIKey of 3-(2-carboxysulfanylethylsulfanyl)propanoic acid?
The InChIKey is IVXUKNDKGRMGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S2/c7-5(8)1-2-11-3-4-12-6(9)10/h1-4H2,(H,7,8)(H,9,10).
What are the key properties of 3-(2-carboxysulfanylethylsulfanyl)propanoic acid?
3-(2-carboxysulfanylethylsulfanyl)propanoic acid has a molecular weight of 210.28 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxysulfanylethylsulfanyl)propanoic acid is sourced from PubChem (CID 19020194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).