prop-2-ynyl methanesulfinate

C4H6O2S — CID 44719850

IUPACprop-2-ynyl methanesulfinate
SMILESC#CCOS(C)=O
InChIInChI=1S/C4H6O2S/c1-3-4-6-7(2)5/h1H,4H2,2H3
InChIKeyYVCDFTWUHZQJOL-UHFFFAOYSA-N
MW118.16 g/mol
LogP-0.07
Rot. Bonds2

About prop-2-ynyl methanesulfinate

prop-2-ynyl methanesulfinate (PubChem CID 44719850) has the molecular formula C4H6O2S and a molecular weight of 118.16 g/mol. Its IUPAC name is prop-2-ynyl methanesulfinate.

Molecular Properties

Compound Nameprop-2-ynyl methanesulfinate
PubChem CID44719850
Molecular FormulaC4H6O2S
Molecular Weight118.16 g/mol
Exact Mass118.01
IUPAC Nameprop-2-ynyl methanesulfinate
SMILESC#CCOS(C)=O
InChIInChI=1S/C4H6O2S/c1-3-4-6-7(2)5/h1H,4H2,2H3
InChIKeyYVCDFTWUHZQJOL-UHFFFAOYSA-N
XLogP-0.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.16
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 prop-2-ynyl methanesulfinate?
The IUPAC name of prop-2-ynyl methanesulfinate (CID 44719850) is prop-2-ynyl methanesulfinate.
What is the SMILES notation for prop-2-ynyl methanesulfinate?
The canonical SMILES for prop-2-ynyl methanesulfinate is C#CCOS(C)=O.
What is the InChIKey of prop-2-ynyl methanesulfinate?
The InChIKey is YVCDFTWUHZQJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2S/c1-3-4-6-7(2)5/h1H,4H2,2H3.
What are the key properties of prop-2-ynyl methanesulfinate?
prop-2-ynyl methanesulfinate has a molecular weight of 118.16 g/mol, XLogP of -0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl methanesulfinate is sourced from PubChem (CID 44719850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).