2-acetylsulfanylethanesulfonic acid

C4H8O4S2 — CID 11644039

IUPAC2-acetylsulfanylethanesulfonic acid
SMILESCC(=O)SCCS(=O)(=O)O
InChIInChI=1S/C4H8O4S2/c1-4(5)9-2-3-10(6,7)8/h2-3H2,1H3,(H,6,7,8)
InChIKeyKODOIOCJZCCYHX-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.15
Rot. Bonds3

About 2-acetylsulfanylethanesulfonic acid

2-acetylsulfanylethanesulfonic acid (PubChem CID 11644039) has the molecular formula C4H8O4S2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 2-acetylsulfanylethanesulfonic acid.

Molecular Properties

Compound Name2-acetylsulfanylethanesulfonic acid
PubChem CID11644039
Molecular FormulaC4H8O4S2
Molecular Weight184.24 g/mol
Exact Mass183.99
IUPAC Name2-acetylsulfanylethanesulfonic acid
SMILESCC(=O)SCCS(=O)(=O)O
InChIInChI=1S/C4H8O4S2/c1-4(5)9-2-3-10(6,7)8/h2-3H2,1H3,(H,6,7,8)
InChIKeyKODOIOCJZCCYHX-UHFFFAOYSA-N
XLogP0.15
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetylsulfanylethanesulfonic acid?
The IUPAC name of 2-acetylsulfanylethanesulfonic acid (CID 11644039) is 2-acetylsulfanylethanesulfonic acid.
What is the SMILES notation for 2-acetylsulfanylethanesulfonic acid?
The canonical SMILES for 2-acetylsulfanylethanesulfonic acid is CC(=O)SCCS(=O)(=O)O.
What is the InChIKey of 2-acetylsulfanylethanesulfonic acid?
The InChIKey is KODOIOCJZCCYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O4S2/c1-4(5)9-2-3-10(6,7)8/h2-3H2,1H3,(H,6,7,8).
What are the key properties of 2-acetylsulfanylethanesulfonic acid?
2-acetylsulfanylethanesulfonic acid has a molecular weight of 184.24 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylsulfanylethanesulfonic acid is sourced from PubChem (CID 11644039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).