but-3-ynyl methanesulfinate

C5H8O2S — CID 134385750

IUPACbut-3-ynyl methanesulfinate
SMILESC#CCCOS(C)=O
InChIInChI=1S/C5H8O2S/c1-3-4-5-7-8(2)6/h1H,4-5H2,2H3
InChIKeyAXAOZPYHMMAXCC-UHFFFAOYSA-N
MW132.18 g/mol
LogP0.32
Rot. Bonds3

About but-3-ynyl methanesulfinate

but-3-ynyl methanesulfinate (PubChem CID 134385750) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is but-3-ynyl methanesulfinate.

Molecular Properties

Compound Namebut-3-ynyl methanesulfinate
PubChem CID134385750
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Namebut-3-ynyl methanesulfinate
SMILESC#CCCOS(C)=O
InChIInChI=1S/C5H8O2S/c1-3-4-5-7-8(2)6/h1H,4-5H2,2H3
InChIKeyAXAOZPYHMMAXCC-UHFFFAOYSA-N
XLogP0.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-ynyl methanesulfinate?
The IUPAC name of but-3-ynyl methanesulfinate (CID 134385750) is but-3-ynyl methanesulfinate.
What is the SMILES notation for but-3-ynyl methanesulfinate?
The canonical SMILES for but-3-ynyl methanesulfinate is C#CCCOS(C)=O.
What is the InChIKey of but-3-ynyl methanesulfinate?
The InChIKey is AXAOZPYHMMAXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c1-3-4-5-7-8(2)6/h1H,4-5H2,2H3.
What are the key properties of but-3-ynyl methanesulfinate?
but-3-ynyl methanesulfinate has a molecular weight of 132.18 g/mol, XLogP of 0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl methanesulfinate is sourced from PubChem (CID 134385750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).