4-[3,3-bis(sulfanyl)butanoyloxy]-4-oxobutanoic acid

C8H12O5S2 — CID 155075210

IUPAC4-[3,3-bis(sulfanyl)butanoyloxy]-4-oxobutanoic acid
SMILESCC(S)(S)CC(=O)OC(=O)CCC(=O)O
InChIInChI=1S/C8H12O5S2/c1-8(14,15)4-7(12)13-6(11)3-2-5(9)10/h14-15H,2-4H2,1H3,(H,9,10)
InChIKeyCPAYHKKWNYMYQY-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.89
Rot. Bonds5

About 4-[3,3-bis(sulfanyl)butanoyloxy]-4-oxobutanoic acid

4-[3,3-bis(sulfanyl)butanoyloxy]-4-oxobutanoic acid (PubChem CID 155075210) has the molecular formula C8H12O5S2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-[3,3-bis(sulfanyl)butanoyloxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3,3-bis(sulfanyl)butanoyloxy]-4-oxobutanoic acid
PubChem CID155075210
Molecular FormulaC8H12O5S2
Molecular Weight252.31 g/mol
Exact Mass252.01
IUPAC Name4-[3,3-bis(sulfanyl)butanoyloxy]-4-oxobutanoic acid
SMILESCC(S)(S)CC(=O)OC(=O)CCC(=O)O
InChIInChI=1S/C8H12O5S2/c1-8(14,15)4-7(12)13-6(11)3-2-5(9)10/h14-15H,2-4H2,1H3,(H,9,10)
InChIKeyCPAYHKKWNYMYQY-UHFFFAOYSA-N
XLogP0.89
TPSA80.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

disodium;4-[4-(3-carboxypropanoyloxy)-4-oxobutanoyl]oxy-4-oxobutanoic acid;hydride
CID 174571865
4-oxo-4-[4-oxo-4-(2-oxopropanoyloxy)butanoyl]oxybutanoic acid
CID 174788075
bis(4-[8-(3-carboxypropanoyloxy)-8-oxooctanoyl]oxy-4-oxobutanoic acid);pentanedioic acid
CID 174936379
4-dodecanoyloxy-4-oxobutanoic acid
CID 18175857
4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid
CID 174828482
bis(6-[6-(5-carboxypentanoyloxy)-6-oxohexanoyl]oxy-6-oxohexanoic acid);hexanedioic acid
CID 135365156
4-oxo-4-sulfanyloxybutanoic acid
CID 3015495
2-[2-(3,3-dimethylbutanoyloxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87570353
4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid
CID 90399404
4-(2-hydroxy-2-methylpent-4-enoyl)oxy-4-oxobutanoic acid
CID 174366659
5-(4-carboxy-2,2-dimethylbutanoyl)oxy-4,4-dimethyl-5-oxopentanoic acid;5-(4-carboxy-3,3-dimethylbutanoyl)oxy-3,3-dimethyl-5-oxopentanoic acid
CID 129073634
dipropanoyl butanedioate
CID 146216618

Frequently Asked Questions

What is the IUPAC name of 4-[3,3-bis(sulfanyl)butanoyloxy]-4-oxobutanoic acid?
The IUPAC name of 4-[3,3-bis(sulfanyl)butanoyloxy]-4-oxobutanoic acid (CID 155075210) is 4-[3,3-bis(sulfanyl)butanoyloxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3,3-bis(sulfanyl)butanoyloxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[3,3-bis(sulfanyl)butanoyloxy]-4-oxobutanoic acid is CC(S)(S)CC(=O)OC(=O)CCC(=O)O.
What is the InChIKey of 4-[3,3-bis(sulfanyl)butanoyloxy]-4-oxobutanoic acid?
The InChIKey is CPAYHKKWNYMYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5S2/c1-8(14,15)4-7(12)13-6(11)3-2-5(9)10/h14-15H,2-4H2,1H3,(H,9,10).
What are the key properties of 4-[3,3-bis(sulfanyl)butanoyloxy]-4-oxobutanoic acid?
4-[3,3-bis(sulfanyl)butanoyloxy]-4-oxobutanoic acid has a molecular weight of 252.31 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-bis(sulfanyl)butanoyloxy]-4-oxobutanoic acid is sourced from PubChem (CID 155075210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).