but-3-yn-2-yl hydrogen sulfite

C4H6O3S — CID 87459125

IUPACbut-3-yn-2-yl hydrogen sulfite
SMILESC#CC(C)OS(=O)O
InChIInChI=1S/C4H6O3S/c1-3-4(2)7-8(5)6/h1,4H,2H3,(H,5,6)
InChIKeyBDVCPSQWFXFEPG-UHFFFAOYSA-N
MW134.16 g/mol
LogP0.16
Rot. Bonds2

About but-3-yn-2-yl hydrogen sulfite

but-3-yn-2-yl hydrogen sulfite (PubChem CID 87459125) has the molecular formula C4H6O3S and a molecular weight of 134.16 g/mol. Its IUPAC name is but-3-yn-2-yl hydrogen sulfite.

Molecular Properties

Compound Namebut-3-yn-2-yl hydrogen sulfite
PubChem CID87459125
Molecular FormulaC4H6O3S
Molecular Weight134.16 g/mol
Exact Mass134.00
IUPAC Namebut-3-yn-2-yl hydrogen sulfite
SMILESC#CC(C)OS(=O)O
InChIInChI=1S/C4H6O3S/c1-3-4(2)7-8(5)6/h1,4H,2H3,(H,5,6)
InChIKeyBDVCPSQWFXFEPG-UHFFFAOYSA-N
XLogP0.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.16
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyanobut-3-yn-2-yl hydrogen sulfite
CID 150249313
but-3-yn-2-yl methanesulfonate
CID 5461178
[(2R)-but-3-yn-2-yl] methanesulfonate
CID 11105518
but-3-yn-2-yl carbonofluoridate
CID 126746139
but-3-yn-2-yloxyphosphane
CID 59946085
bis(but-3-yn-2-yloxy)phosphorylformic acid
CID 122635944
heptan-2-yl hydrogen sulfite
CID 87282847
sulfino 3-methylbutanoate
CID 91281138
3-prop-2-enylhex-5-en-2-yl hydrogen sulfite
CID 118308955
ethyl 3-sulfinooxybutanoate
CID 90802257
but-3-yn-2-yl cyclobutanecarboxylate
CID 22212163
octan-2-yl hydrogen sulfite
CID 57307122

Frequently Asked Questions

What is the IUPAC name of but-3-yn-2-yl hydrogen sulfite?
The IUPAC name of but-3-yn-2-yl hydrogen sulfite (CID 87459125) is but-3-yn-2-yl hydrogen sulfite.
What is the SMILES notation for but-3-yn-2-yl hydrogen sulfite?
The canonical SMILES for but-3-yn-2-yl hydrogen sulfite is C#CC(C)OS(=O)O.
What is the InChIKey of but-3-yn-2-yl hydrogen sulfite?
The InChIKey is BDVCPSQWFXFEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3S/c1-3-4(2)7-8(5)6/h1,4H,2H3,(H,5,6).
What are the key properties of but-3-yn-2-yl hydrogen sulfite?
but-3-yn-2-yl hydrogen sulfite has a molecular weight of 134.16 g/mol, XLogP of 0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-yn-2-yl hydrogen sulfite is sourced from PubChem (CID 87459125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).