but-3-ynyl methanesulfonate;methylsulfinylmethane

C7H14O4S2 — CID 87373682

IUPACbut-3-ynyl methanesulfonate;methylsulfinylmethane
SMILESC#CCCOS(C)(=O)=O.CS(C)=O
InChIInChI=1S/C5H8O3S.C2H6OS/c1-3-4-5-8-9(2,6)7;1-4(2)3/h1H,4-5H2,2H3;1-2H3
InChIKeySTZJZVBOSJGYFK-UHFFFAOYSA-N
MW226.32 g/mol
LogP-0.02
Rot. Bonds3

About but-3-ynyl methanesulfonate;methylsulfinylmethane

but-3-ynyl methanesulfonate;methylsulfinylmethane (PubChem CID 87373682) has the molecular formula C7H14O4S2 and a molecular weight of 226.32 g/mol. Its IUPAC name is but-3-ynyl methanesulfonate;methylsulfinylmethane.

Molecular Properties

Compound Namebut-3-ynyl methanesulfonate;methylsulfinylmethane
PubChem CID87373682
Molecular FormulaC7H14O4S2
Molecular Weight226.32 g/mol
Exact Mass226.03
IUPAC Namebut-3-ynyl methanesulfonate;methylsulfinylmethane
SMILESC#CCCOS(C)(=O)=O.CS(C)=O
InChIInChI=1S/C5H8O3S.C2H6OS/c1-3-4-5-8-9(2,6)7;1-4(2)3/h1H,4-5H2,2H3;1-2H3
InChIKeySTZJZVBOSJGYFK-UHFFFAOYSA-N
XLogP-0.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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 methanesulfonate;methylsulfinylmethane?
The IUPAC name of but-3-ynyl methanesulfonate;methylsulfinylmethane (CID 87373682) is but-3-ynyl methanesulfonate;methylsulfinylmethane.
What is the SMILES notation for but-3-ynyl methanesulfonate;methylsulfinylmethane?
The canonical SMILES for but-3-ynyl methanesulfonate;methylsulfinylmethane is C#CCCOS(C)(=O)=O.CS(C)=O.
What is the InChIKey of but-3-ynyl methanesulfonate;methylsulfinylmethane?
The InChIKey is STZJZVBOSJGYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3S.C2H6OS/c1-3-4-5-8-9(2,6)7;1-4(2)3/h1H,4-5H2,2H3;1-2H3.
What are the key properties of but-3-ynyl methanesulfonate;methylsulfinylmethane?
but-3-ynyl methanesulfonate;methylsulfinylmethane has a molecular weight of 226.32 g/mol, XLogP of -0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl methanesulfonate;methylsulfinylmethane is sourced from PubChem (CID 87373682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).