2,3-bis(methylsulfanyl)propanoic acid

C5H10O2S2 — CID 88571784

IUPAC2,3-bis(methylsulfanyl)propanoic acid
SMILESCSCC(SC)C(=O)O
InChIInChI=1S/C5H10O2S2/c1-8-3-4(9-2)5(6)7/h4H,3H2,1-2H3,(H,6,7)
InChIKeyPABFHTBKWYJWAR-UHFFFAOYSA-N
MW166.27 g/mol
LogP1.17
Rot. Bonds4

About 2,3-bis(methylsulfanyl)propanoic acid

2,3-bis(methylsulfanyl)propanoic acid (PubChem CID 88571784) has the molecular formula C5H10O2S2 and a molecular weight of 166.27 g/mol. Its IUPAC name is 2,3-bis(methylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2,3-bis(methylsulfanyl)propanoic acid
PubChem CID88571784
Molecular FormulaC5H10O2S2
Molecular Weight166.27 g/mol
Exact Mass166.01
IUPAC Name2,3-bis(methylsulfanyl)propanoic acid
SMILESCSCC(SC)C(=O)O
InChIInChI=1S/C5H10O2S2/c1-8-3-4(9-2)5(6)7/h4H,3H2,1-2H3,(H,6,7)
InChIKeyPABFHTBKWYJWAR-UHFFFAOYSA-N
XLogP1.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

sodium 2,3-bis(methylsulfanyl)propanoate
CID 140578858
potassium 2,3-bis(methylsulfanyl)propanoate
CID 140576902
2,4-bis(methylsulfanylmethyl)-3-oxopentanedioic acid
CID 140982833
[(1S)-1,3-dicarboxy-3-methylsulfanylpropyl]azanium
CID 23239200
(2S)-2-hydroxy-3-methylsulfanylpropanoic acid
CID 59794223
(2S)-2-methylsulfanyl-3-phenylpropanoic acid
CID 6426746
3-hydroxy-4-methylsulfanylbutanoic acid
CID 82771148
(2R)-2-(methylamino)-3-methylsulfanylpropanoic acid
CID 5288874
2-(methylsulfanylmethyl)-4-oxopentanoic acid
CID 157156436
2-(2-methylsulfanylethyl)propanedioic acid
CID 87755273
(2S)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoic acid
CID 15000213
(2S)-2,3-bis(acetylsulfanyl)propanoic acid
CID 57122350

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(methylsulfanyl)propanoic acid?
The IUPAC name of 2,3-bis(methylsulfanyl)propanoic acid (CID 88571784) is 2,3-bis(methylsulfanyl)propanoic acid.
What is the SMILES notation for 2,3-bis(methylsulfanyl)propanoic acid?
The canonical SMILES for 2,3-bis(methylsulfanyl)propanoic acid is CSCC(SC)C(=O)O.
What is the InChIKey of 2,3-bis(methylsulfanyl)propanoic acid?
The InChIKey is PABFHTBKWYJWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S2/c1-8-3-4(9-2)5(6)7/h4H,3H2,1-2H3,(H,6,7).
What are the key properties of 2,3-bis(methylsulfanyl)propanoic acid?
2,3-bis(methylsulfanyl)propanoic acid has a molecular weight of 166.27 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(methylsulfanyl)propanoic acid is sourced from PubChem (CID 88571784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).