3-methylsulfonylsulfanylpropanoic acid

C4H8O4S2 — CID 5096287

IUPAC3-methylsulfonylsulfanylpropanoic acid
SMILESCS(=O)(=O)SCCC(=O)O
InChIInChI=1S/C4H8O4S2/c1-10(7,8)9-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
InChIKeyZKTVHIQLDQIQHX-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.15
Rot. Bonds4

About 3-methylsulfonylsulfanylpropanoic acid

3-methylsulfonylsulfanylpropanoic acid (PubChem CID 5096287) has the molecular formula C4H8O4S2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 3-methylsulfonylsulfanylpropanoic acid.

Molecular Properties

Compound Name3-methylsulfonylsulfanylpropanoic acid
PubChem CID5096287
Molecular FormulaC4H8O4S2
Molecular Weight184.24 g/mol
Exact Mass183.99
IUPAC Name3-methylsulfonylsulfanylpropanoic acid
SMILESCS(=O)(=O)SCCC(=O)O
InChIInChI=1S/C4H8O4S2/c1-10(7,8)9-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
InChIKeyZKTVHIQLDQIQHX-UHFFFAOYSA-N
XLogP0.15
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonylsulfanylpropanoic acid?
The IUPAC name of 3-methylsulfonylsulfanylpropanoic acid (CID 5096287) is 3-methylsulfonylsulfanylpropanoic acid.
What is the SMILES notation for 3-methylsulfonylsulfanylpropanoic acid?
The canonical SMILES for 3-methylsulfonylsulfanylpropanoic acid is CS(=O)(=O)SCCC(=O)O.
What is the InChIKey of 3-methylsulfonylsulfanylpropanoic acid?
The InChIKey is ZKTVHIQLDQIQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O4S2/c1-10(7,8)9-3-2-4(5)6/h2-3H2,1H3,(H,5,6).
What are the key properties of 3-methylsulfonylsulfanylpropanoic acid?
3-methylsulfonylsulfanylpropanoic acid has a molecular weight of 184.24 g/mol, XLogP of 0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylsulfanylpropanoic acid is sourced from PubChem (CID 5096287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).