3-hydroxy-4-(2-methylsulfonylethylsulfanyl)butanoic acid

C7H14O5S2 — CID 82778230

IUPAC3-hydroxy-4-(2-methylsulfonylethylsulfanyl)butanoic acid
SMILESCS(=O)(=O)CCSCC(O)CC(=O)O
InChIInChI=1S/C7H14O5S2/c1-14(11,12)3-2-13-5-6(8)4-7(9)10/h6,8H,2-5H2,1H3,(H,9,10)
InChIKeyDETYYJQUSDPKGP-UHFFFAOYSA-N
MW242.32 g/mol
LogP-0.40
Rot. Bonds7

About 3-hydroxy-4-(2-methylsulfonylethylsulfanyl)butanoic acid

3-hydroxy-4-(2-methylsulfonylethylsulfanyl)butanoic acid (PubChem CID 82778230) has the molecular formula C7H14O5S2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-hydroxy-4-(2-methylsulfonylethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(2-methylsulfonylethylsulfanyl)butanoic acid
PubChem CID82778230
Molecular FormulaC7H14O5S2
Molecular Weight242.32 g/mol
Exact Mass242.03
IUPAC Name3-hydroxy-4-(2-methylsulfonylethylsulfanyl)butanoic acid
SMILESCS(=O)(=O)CCSCC(O)CC(=O)O
InChIInChI=1S/C7H14O5S2/c1-14(11,12)3-2-13-5-6(8)4-7(9)10/h6,8H,2-5H2,1H3,(H,9,10)
InChIKeyDETYYJQUSDPKGP-UHFFFAOYSA-N
XLogP-0.40
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxy-4-(2-methylsulfonylethylsulfanyl)butanoic acid?
The IUPAC name of 3-hydroxy-4-(2-methylsulfonylethylsulfanyl)butanoic acid (CID 82778230) is 3-hydroxy-4-(2-methylsulfonylethylsulfanyl)butanoic acid.
What is the SMILES notation for 3-hydroxy-4-(2-methylsulfonylethylsulfanyl)butanoic acid?
The canonical SMILES for 3-hydroxy-4-(2-methylsulfonylethylsulfanyl)butanoic acid is CS(=O)(=O)CCSCC(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-(2-methylsulfonylethylsulfanyl)butanoic acid?
The InChIKey is DETYYJQUSDPKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O5S2/c1-14(11,12)3-2-13-5-6(8)4-7(9)10/h6,8H,2-5H2,1H3,(H,9,10).
What are the key properties of 3-hydroxy-4-(2-methylsulfonylethylsulfanyl)butanoic acid?
3-hydroxy-4-(2-methylsulfonylethylsulfanyl)butanoic acid has a molecular weight of 242.32 g/mol, XLogP of -0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(2-methylsulfonylethylsulfanyl)butanoic acid is sourced from PubChem (CID 82778230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).