4-oxo-2,3-bis(sulfanyl)-4-(2-sulfanylethoxy)butanoic acid

C6H10O4S3 — CID 19891098

IUPAC4-oxo-2,3-bis(sulfanyl)-4-(2-sulfanylethoxy)butanoic acid
SMILESO=C(O)C(S)C(S)C(=O)OCCS
InChIInChI=1S/C6H10O4S3/c7-5(8)3(12)4(13)6(9)10-1-2-11/h3-4,11-13H,1-2H2,(H,7,8)
InChIKeyUWFMCQSNYFEYAW-UHFFFAOYSA-N
MW242.34 g/mol
LogP0.14
Rot. Bonds5

About 4-oxo-2,3-bis(sulfanyl)-4-(2-sulfanylethoxy)butanoic acid

4-oxo-2,3-bis(sulfanyl)-4-(2-sulfanylethoxy)butanoic acid (PubChem CID 19891098) has the molecular formula C6H10O4S3 and a molecular weight of 242.34 g/mol. Its IUPAC name is 4-oxo-2,3-bis(sulfanyl)-4-(2-sulfanylethoxy)butanoic acid.

Molecular Properties

Compound Name4-oxo-2,3-bis(sulfanyl)-4-(2-sulfanylethoxy)butanoic acid
PubChem CID19891098
Molecular FormulaC6H10O4S3
Molecular Weight242.34 g/mol
Exact Mass241.97
IUPAC Name4-oxo-2,3-bis(sulfanyl)-4-(2-sulfanylethoxy)butanoic acid
SMILESO=C(O)C(S)C(S)C(=O)OCCS
InChIInChI=1S/C6H10O4S3/c7-5(8)3(12)4(13)6(9)10-1-2-11/h3-4,11-13H,1-2H2,(H,7,8)
InChIKeyUWFMCQSNYFEYAW-UHFFFAOYSA-N
XLogP0.14
TPSA63.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-oxo-4-(2-sulfanylethoxy)butanoic acid
CID 174839836
sodium 2,3-bis(sulfanyl)butanedioic acid
CID 24812346
2-sulfanylethyl 2-hydroxy-4-(2-sulfanylethoxy)-4-sulfanylidenebutanoate
CID 87403083
2,4-bis(sulfanyl)-3-(2-sulfanylethoxy)-3-(sulfanylmethyl)pentanedioic acid
CID 54266084
2-methoxyethyl 3-methyl-2-sulfanylbutanoate
CID 107018500
(2R,3S)-3-methyl-2-sulfanylpentanoic acid
CID 55302342
2,3-bis(sulfanyl)butanedioic acid;but-2-enedioic acid
CID 173029869
(Z)-2-(2-sulfanylethoxy)but-2-enedioic acid
CID 87586983
2-(2-sulfanylethoxy)ethyl 2-methylpropanoate
CID 121415381
3-methylbutyl 3-methyl-2-sulfanylbutanoate
CID 107018436
sodium 4-hydroxy-4-oxo-2,3-bis(sulfanyl)butanoate
CID 23692432
acetic acid;2-(2-sulfanylethoxy)ethanethiol
CID 162307882

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2,3-bis(sulfanyl)-4-(2-sulfanylethoxy)butanoic acid?
The IUPAC name of 4-oxo-2,3-bis(sulfanyl)-4-(2-sulfanylethoxy)butanoic acid (CID 19891098) is 4-oxo-2,3-bis(sulfanyl)-4-(2-sulfanylethoxy)butanoic acid.
What is the SMILES notation for 4-oxo-2,3-bis(sulfanyl)-4-(2-sulfanylethoxy)butanoic acid?
The canonical SMILES for 4-oxo-2,3-bis(sulfanyl)-4-(2-sulfanylethoxy)butanoic acid is O=C(O)C(S)C(S)C(=O)OCCS.
What is the InChIKey of 4-oxo-2,3-bis(sulfanyl)-4-(2-sulfanylethoxy)butanoic acid?
The InChIKey is UWFMCQSNYFEYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S3/c7-5(8)3(12)4(13)6(9)10-1-2-11/h3-4,11-13H,1-2H2,(H,7,8).
What are the key properties of 4-oxo-2,3-bis(sulfanyl)-4-(2-sulfanylethoxy)butanoic acid?
4-oxo-2,3-bis(sulfanyl)-4-(2-sulfanylethoxy)butanoic acid has a molecular weight of 242.34 g/mol, XLogP of 0.14, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2,3-bis(sulfanyl)-4-(2-sulfanylethoxy)butanoic acid is sourced from PubChem (CID 19891098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).