4-methylsulfinyloxybut-2-ynyl methanesulfinate

C6H10O4S2 — CID 12634968

IUPAC4-methylsulfinyloxybut-2-ynyl methanesulfinate
SMILESCS(=O)OCC#CCOS(C)=O
InChIInChI=1S/C6H10O4S2/c1-11(7)9-5-3-4-6-10-12(2)8/h5-6H2,1-2H3
InChIKeyZBKUUXPEDDBAEG-UHFFFAOYSA-N
MW210.28 g/mol
LogP-0.39
Rot. Bonds4

About 4-methylsulfinyloxybut-2-ynyl methanesulfinate

4-methylsulfinyloxybut-2-ynyl methanesulfinate (PubChem CID 12634968) has the molecular formula C6H10O4S2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 4-methylsulfinyloxybut-2-ynyl methanesulfinate.

Molecular Properties

Compound Name4-methylsulfinyloxybut-2-ynyl methanesulfinate
PubChem CID12634968
Molecular FormulaC6H10O4S2
Molecular Weight210.28 g/mol
Exact Mass210.00
IUPAC Name4-methylsulfinyloxybut-2-ynyl methanesulfinate
SMILESCS(=O)OCC#CCOS(C)=O
InChIInChI=1S/C6H10O4S2/c1-11(7)9-5-3-4-6-10-12(2)8/h5-6H2,1-2H3
InChIKeyZBKUUXPEDDBAEG-UHFFFAOYSA-N
XLogP-0.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfinyloxybut-2-ynyl methanesulfinate?
The IUPAC name of 4-methylsulfinyloxybut-2-ynyl methanesulfinate (CID 12634968) is 4-methylsulfinyloxybut-2-ynyl methanesulfinate.
What is the SMILES notation for 4-methylsulfinyloxybut-2-ynyl methanesulfinate?
The canonical SMILES for 4-methylsulfinyloxybut-2-ynyl methanesulfinate is CS(=O)OCC#CCOS(C)=O.
What is the InChIKey of 4-methylsulfinyloxybut-2-ynyl methanesulfinate?
The InChIKey is ZBKUUXPEDDBAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S2/c1-11(7)9-5-3-4-6-10-12(2)8/h5-6H2,1-2H3.
What are the key properties of 4-methylsulfinyloxybut-2-ynyl methanesulfinate?
4-methylsulfinyloxybut-2-ynyl methanesulfinate has a molecular weight of 210.28 g/mol, XLogP of -0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfinyloxybut-2-ynyl methanesulfinate is sourced from PubChem (CID 12634968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).