methylsulfinylmethane;oxaldehyde

C4H8O3S — CID 22743546

IUPACmethylsulfinylmethane;oxaldehyde
SMILESCS(C)=O.O=CC=O
InChIInChI=1S/C2H2O2.C2H6OS/c3-1-2-4;1-4(2)3/h1-2H;1-2H3
InChIKeyPOLWEHHYABNBPP-UHFFFAOYSA-N
MW136.17 g/mol
LogP-0.62
Rot. Bonds1

About methylsulfinylmethane;oxaldehyde

methylsulfinylmethane;oxaldehyde (PubChem CID 22743546) has the molecular formula C4H8O3S and a molecular weight of 136.17 g/mol. Its IUPAC name is methylsulfinylmethane;oxaldehyde.

Molecular Properties

Compound Namemethylsulfinylmethane;oxaldehyde
PubChem CID22743546
Molecular FormulaC4H8O3S
Molecular Weight136.17 g/mol
Exact Mass136.02
IUPAC Namemethylsulfinylmethane;oxaldehyde
SMILESCS(C)=O.O=CC=O
InChIInChI=1S/C2H2O2.C2H6OS/c3-1-2-4;1-4(2)3/h1-2H;1-2H3
InChIKeyPOLWEHHYABNBPP-UHFFFAOYSA-N
XLogP-0.62
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.17
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylsulfinylmethane;oxaldehyde?
The IUPAC name of methylsulfinylmethane;oxaldehyde (CID 22743546) is methylsulfinylmethane;oxaldehyde.
What is the SMILES notation for methylsulfinylmethane;oxaldehyde?
The canonical SMILES for methylsulfinylmethane;oxaldehyde is CS(C)=O.O=CC=O.
What is the InChIKey of methylsulfinylmethane;oxaldehyde?
The InChIKey is POLWEHHYABNBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2O2.C2H6OS/c3-1-2-4;1-4(2)3/h1-2H;1-2H3.
What are the key properties of methylsulfinylmethane;oxaldehyde?
methylsulfinylmethane;oxaldehyde has a molecular weight of 136.17 g/mol, XLogP of -0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfinylmethane;oxaldehyde is sourced from PubChem (CID 22743546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).