1-cyanobut-3-yn-2-yl hydrogen sulfite

C5H5NO3S — CID 150249313

IUPAC1-cyanobut-3-yn-2-yl hydrogen sulfite
SMILESC#CC(CC#N)OS(=O)O
InChIInChI=1S/C5H5NO3S/c1-2-5(3-4-6)9-10(7)8/h1,5H,3H2,(H,7,8)
InChIKeyFZEUGMMMODETPL-UHFFFAOYSA-N
MW159.17 g/mol
LogP0.06
Rot. Bonds3

About 1-cyanobut-3-yn-2-yl hydrogen sulfite

1-cyanobut-3-yn-2-yl hydrogen sulfite (PubChem CID 150249313) has the molecular formula C5H5NO3S and a molecular weight of 159.17 g/mol. Its IUPAC name is 1-cyanobut-3-yn-2-yl hydrogen sulfite.

Molecular Properties

Compound Name1-cyanobut-3-yn-2-yl hydrogen sulfite
PubChem CID150249313
Molecular FormulaC5H5NO3S
Molecular Weight159.17 g/mol
Exact Mass159.00
IUPAC Name1-cyanobut-3-yn-2-yl hydrogen sulfite
SMILESC#CC(CC#N)OS(=O)O
InChIInChI=1S/C5H5NO3S/c1-2-5(3-4-6)9-10(7)8/h1,5H,3H2,(H,7,8)
InChIKeyFZEUGMMMODETPL-UHFFFAOYSA-N
XLogP0.06
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.17
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

but-3-yn-2-yl hydrogen sulfite
CID 87459125
3-methoxy-4-(sulfinoamino)but-1-yne
CID 91182184
sulfino cyanate
CID 57074304
(1-amino-2-iodoethyl) hydrogen sulfite
CID 88657301
4-cyano-3-pyrrolidin-1-ylbutanoic acid
CID 105440011
3-hydroxypentanedi(15N)nitrile
CID 25240589
4-(6-cyanohex-1-yn-3-yloxy)-4-oxobutanoic acid
CID 88616839
4-cyanobutane-1-sulfinic acid
CID 91036742
(2S)-2-acetyloxy-3-cyanopropanoic acid
CID 148549331
bis(cyanomethyl) 2-prop-2-ynylpropanedioate
CID 130220026
3-pyrrolidin-1-ylbutanenitrile
CID 46318245
octan-2-yl hydrogen sulfite
CID 57307122

Frequently Asked Questions

What is the IUPAC name of 1-cyanobut-3-yn-2-yl hydrogen sulfite?
The IUPAC name of 1-cyanobut-3-yn-2-yl hydrogen sulfite (CID 150249313) is 1-cyanobut-3-yn-2-yl hydrogen sulfite.
What is the SMILES notation for 1-cyanobut-3-yn-2-yl hydrogen sulfite?
The canonical SMILES for 1-cyanobut-3-yn-2-yl hydrogen sulfite is C#CC(CC#N)OS(=O)O.
What is the InChIKey of 1-cyanobut-3-yn-2-yl hydrogen sulfite?
The InChIKey is FZEUGMMMODETPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO3S/c1-2-5(3-4-6)9-10(7)8/h1,5H,3H2,(H,7,8).
What are the key properties of 1-cyanobut-3-yn-2-yl hydrogen sulfite?
1-cyanobut-3-yn-2-yl hydrogen sulfite has a molecular weight of 159.17 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanobut-3-yn-2-yl hydrogen sulfite is sourced from PubChem (CID 150249313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).