(1E,3E)-1-cyano-4-piperidin-1-ylbuta-1,3-diene-1-sulfinic acid

C10H14N2O2S — CID 89325349

IUPAC(1E,3E)-1-cyano-4-piperidin-1-ylbuta-1,3-diene-1-sulfinic acid
SMILESN#C/C(=C\C=C\N1CCCCC1)S(=O)O
InChIInChI=1S/C10H14N2O2S/c11-9-10(15(13)14)5-4-8-12-6-2-1-3-7-12/h4-5,8H,1-3,6-7H2,(H,13,14)/b8-4+,10-5+
InChIKeyOLOXNVRAUVJSNZ-DXNUHORPSA-N
MW226.30 g/mol
LogP1.62
Rot. Bonds3

About (1E,3E)-1-cyano-4-piperidin-1-ylbuta-1,3-diene-1-sulfinic acid

(1E,3E)-1-cyano-4-piperidin-1-ylbuta-1,3-diene-1-sulfinic acid (PubChem CID 89325349) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is (1E,3E)-1-cyano-4-piperidin-1-ylbuta-1,3-diene-1-sulfinic acid.

Molecular Properties

Compound Name(1E,3E)-1-cyano-4-piperidin-1-ylbuta-1,3-diene-1-sulfinic acid
PubChem CID89325349
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name(1E,3E)-1-cyano-4-piperidin-1-ylbuta-1,3-diene-1-sulfinic acid
SMILESN#C/C(=C\C=C\N1CCCCC1)S(=O)O
InChIInChI=1S/C10H14N2O2S/c11-9-10(15(13)14)5-4-8-12-6-2-1-3-7-12/h4-5,8H,1-3,6-7H2,(H,13,14)/b8-4+,10-5+
InChIKeyOLOXNVRAUVJSNZ-DXNUHORPSA-N
XLogP1.62
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-3-(azepan-1-yl)prop-2-enylidene]propanedinitrile
CID 171376716
(2Z,4E)-2-formyl-5-piperidin-1-ylpenta-2,4-dienenitrile
CID 12621934
2-methylsulfonyl-5-piperidin-1-ylpenta-2,4-dienenitrile
CID 71359992
(E)-3-(azocan-1-yl)prop-2-enal
CID 177399343
octyl (2Z,4E)-2-cyano-5-piperidin-1-ylpenta-2,4-dienoate
CID 88900524
1-[(1E,3E)-4-methyl-5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl]piperidine;chloride;hydrate
CID 21116682
propan-2-yl 2-cyano-5-[4-(4-cyano-5-oxo-5-propan-2-yloxypenta-1,3-dienyl)piperazin-1-yl]penta-2,4-dienoate
CID 123940361
1-[(1E,3E)-5-(azepan-1-ium-1-ylidene)-4-methylpenta-1,3-dienyl]azepane chloride
CID 6434856
azocan-1-yl hydrogen sulfite
CID 90154174
(E)-3-piperidin-1-ylprop-2-enoic acid
CID 21292232
1-[(E)-but-1-en-3-ynyl]pyrrolidine
CID 21122286
1-[(E)-prop-1-enyl]piperidine
CID 5463479

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1-cyano-4-piperidin-1-ylbuta-1,3-diene-1-sulfinic acid?
The IUPAC name of (1E,3E)-1-cyano-4-piperidin-1-ylbuta-1,3-diene-1-sulfinic acid (CID 89325349) is (1E,3E)-1-cyano-4-piperidin-1-ylbuta-1,3-diene-1-sulfinic acid.
What is the SMILES notation for (1E,3E)-1-cyano-4-piperidin-1-ylbuta-1,3-diene-1-sulfinic acid?
The canonical SMILES for (1E,3E)-1-cyano-4-piperidin-1-ylbuta-1,3-diene-1-sulfinic acid is N#C/C(=C\C=C\N1CCCCC1)S(=O)O.
What is the InChIKey of (1E,3E)-1-cyano-4-piperidin-1-ylbuta-1,3-diene-1-sulfinic acid?
The InChIKey is OLOXNVRAUVJSNZ-DXNUHORPSA-N. The full InChI is InChI=1S/C10H14N2O2S/c11-9-10(15(13)14)5-4-8-12-6-2-1-3-7-12/h4-5,8H,1-3,6-7H2,(H,13,14)/b8-4+,10-5+.
What are the key properties of (1E,3E)-1-cyano-4-piperidin-1-ylbuta-1,3-diene-1-sulfinic acid?
(1E,3E)-1-cyano-4-piperidin-1-ylbuta-1,3-diene-1-sulfinic acid has a molecular weight of 226.30 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-cyano-4-piperidin-1-ylbuta-1,3-diene-1-sulfinic acid is sourced from PubChem (CID 89325349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).