(1-hydroxy-6-sulfanylidene-2-pyridinyl)-(1-oxa-4-azaspiro[5.5]undecan-4-yl)methanone

C15H20N2O3S — CID 122134886

IUPAC(1-hydroxy-6-sulfanylidene-2-pyridinyl)-(1-oxa-4-azaspiro[5.5]undecan-4-yl)methanone
SMILESO=C(c1cccc(=S)n1O)N1CCOC2(CCCCC2)C1
InChIInChI=1S/C15H20N2O3S/c18-14(12-5-4-6-13(21)17(12)19)16-9-10-20-15(11-16)7-2-1-3-8-15/h4-6,19H,1-3,7-11H2
InChIKeyBACKWNHETZCEPK-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.63
Rot. Bonds1

About (1-hydroxy-6-sulfanylidene-2-pyridinyl)-(1-oxa-4-azaspiro[5.5]undecan-4-yl)methanone

(1-hydroxy-6-sulfanylidene-2-pyridinyl)-(1-oxa-4-azaspiro[5.5]undecan-4-yl)methanone (PubChem CID 122134886) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is (1-hydroxy-6-sulfanylidene-2-pyridinyl)-(1-oxa-4-azaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name(1-hydroxy-6-sulfanylidene-2-pyridinyl)-(1-oxa-4-azaspiro[5.5]undecan-4-yl)methanone
PubChem CID122134886
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name(1-hydroxy-6-sulfanylidene-2-pyridinyl)-(1-oxa-4-azaspiro[5.5]undecan-4-yl)methanone
SMILESO=C(c1cccc(=S)n1O)N1CCOC2(CCCCC2)C1
InChIInChI=1S/C15H20N2O3S/c18-14(12-5-4-6-13(21)17(12)19)16-9-10-20-15(11-16)7-2-1-3-8-15/h4-6,19H,1-3,7-11H2
InChIKeyBACKWNHETZCEPK-UHFFFAOYSA-N
XLogP2.63
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-6-sulfanylidene-2-pyridinyl)-(1-oxa-4-azaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of (1-hydroxy-6-sulfanylidene-2-pyridinyl)-(1-oxa-4-azaspiro[5.5]undecan-4-yl)methanone (CID 122134886) is (1-hydroxy-6-sulfanylidene-2-pyridinyl)-(1-oxa-4-azaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for (1-hydroxy-6-sulfanylidene-2-pyridinyl)-(1-oxa-4-azaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for (1-hydroxy-6-sulfanylidene-2-pyridinyl)-(1-oxa-4-azaspiro[5.5]undecan-4-yl)methanone is O=C(c1cccc(=S)n1O)N1CCOC2(CCCCC2)C1.
What is the InChIKey of (1-hydroxy-6-sulfanylidene-2-pyridinyl)-(1-oxa-4-azaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is BACKWNHETZCEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c18-14(12-5-4-6-13(21)17(12)19)16-9-10-20-15(11-16)7-2-1-3-8-15/h4-6,19H,1-3,7-11H2.
What are the key properties of (1-hydroxy-6-sulfanylidene-2-pyridinyl)-(1-oxa-4-azaspiro[5.5]undecan-4-yl)methanone?
(1-hydroxy-6-sulfanylidene-2-pyridinyl)-(1-oxa-4-azaspiro[5.5]undecan-4-yl)methanone has a molecular weight of 308.40 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-6-sulfanylidene-2-pyridinyl)-(1-oxa-4-azaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 122134886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).