4-oxo-4-sulfanyloxybutanoic acid

C4H6O4S — CID 3015495

IUPAC4-oxo-4-sulfanyloxybutanoic acid
SMILESO=C(O)CCC(=O)OS
InChIInChI=1S/C4H6O4S/c5-3(6)1-2-4(7)8-9/h9H,1-2H2,(H,5,6)
InChIKeyCBNSMJUDRBZOMW-UHFFFAOYSA-N
MW150.16 g/mol
LogP0.24
Rot. Bonds3

About 4-oxo-4-sulfanyloxybutanoic acid

4-oxo-4-sulfanyloxybutanoic acid (PubChem CID 3015495) has the molecular formula C4H6O4S and a molecular weight of 150.16 g/mol. Its IUPAC name is 4-oxo-4-sulfanyloxybutanoic acid.

Molecular Properties

Compound Name4-oxo-4-sulfanyloxybutanoic acid
PubChem CID3015495
Molecular FormulaC4H6O4S
Molecular Weight150.16 g/mol
Exact Mass150.00
IUPAC Name4-oxo-4-sulfanyloxybutanoic acid
SMILESO=C(O)CCC(=O)OS
InChIInChI=1S/C4H6O4S/c5-3(6)1-2-4(7)8-9/h9H,1-2H2,(H,5,6)
InChIKeyCBNSMJUDRBZOMW-UHFFFAOYSA-N
XLogP0.24
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.16
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(sulfanyl) butanedioate;gadolinium
CID 88618460
disodium;4-[4-(3-carboxypropanoyloxy)-4-oxobutanoyl]oxy-4-oxobutanoic acid;hydride
CID 174571865
bis(butanedioic acid);silane
CID 173419629
butanedioic acid;hydrochloride
CID 87113713
trisodium;butanedioic acid
CID 175698490
bis(butanedioic acid);carbonic acid
CID 159577506
azane;butanedioic acid
CID 87070561
methanol;4-methoxy-4-oxobutanoic acid
CID 91072132
iodomethane;4-methoxy-4-oxobutanoic acid
CID 87985757
butanedioic acid;zinc;dihydrate
CID 175420905
butanedioic acid;zinc;dihydrate
CID 175091968
azane;butanedioic acid;dihydrate
CID 141112137

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-sulfanyloxybutanoic acid?
The IUPAC name of 4-oxo-4-sulfanyloxybutanoic acid (CID 3015495) is 4-oxo-4-sulfanyloxybutanoic acid.
What is the SMILES notation for 4-oxo-4-sulfanyloxybutanoic acid?
The canonical SMILES for 4-oxo-4-sulfanyloxybutanoic acid is O=C(O)CCC(=O)OS.
What is the InChIKey of 4-oxo-4-sulfanyloxybutanoic acid?
The InChIKey is CBNSMJUDRBZOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4S/c5-3(6)1-2-4(7)8-9/h9H,1-2H2,(H,5,6).
What are the key properties of 4-oxo-4-sulfanyloxybutanoic acid?
4-oxo-4-sulfanyloxybutanoic acid has a molecular weight of 150.16 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-sulfanyloxybutanoic acid is sourced from PubChem (CID 3015495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).