1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyridazin-4-yl)methanol

C14H20N2O2S — CID 105116776

IUPAC1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyridazin-4-yl)methanol
SMILESOC(c1ccnnc1)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C14H20N2O2S/c17-13(12-1-5-15-16-10-12)11-2-6-18-14(9-11)3-7-19-8-4-14/h1,5,10-11,13,17H,2-4,6-9H2
InChIKeyANNMCEMHFOIFBM-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.20
Rot. Bonds2

About 1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyridazin-4-yl)methanol

1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyridazin-4-yl)methanol (PubChem CID 105116776) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyridazin-4-yl)methanol.

Molecular Properties

Compound Name1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyridazin-4-yl)methanol
PubChem CID105116776
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyridazin-4-yl)methanol
SMILESOC(c1ccnnc1)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C14H20N2O2S/c17-13(12-1-5-15-16-10-12)11-2-6-18-14(9-11)3-7-19-8-4-14/h1,5,10-11,13,17H,2-4,6-9H2
InChIKeyANNMCEMHFOIFBM-UHFFFAOYSA-N
XLogP2.20
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiophen-3-yl)methanol
CID 79900947
(2-methylpyrazol-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol
CID 114554117
1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-phenylethane-1,2-diol
CID 103459513
(3,4-dichlorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 79899757
(2-methyl-4-pyridinyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 106755669
(2-methyl-4-pyridinyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 106756295
6-oxa-2-thiaspiro[4.5]decan-9-yl(thiophen-3-yl)methanol
CID 79900946
(3-methylfuran-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol
CID 104800791
2,2-dimethoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol
CID 79912513
(3,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 79912808
6-oxa-2-thiaspiro[4.5]decan-9-yl(thieno[3,2-b]pyridin-6-yl)methanol
CID 81153788
2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-1-phenylpropan-1-ol
CID 104846100

Frequently Asked Questions

What is the IUPAC name of 1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyridazin-4-yl)methanol?
The IUPAC name of 1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyridazin-4-yl)methanol (CID 105116776) is 1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyridazin-4-yl)methanol.
What is the SMILES notation for 1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyridazin-4-yl)methanol?
The canonical SMILES for 1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyridazin-4-yl)methanol is OC(c1ccnnc1)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyridazin-4-yl)methanol?
The InChIKey is ANNMCEMHFOIFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c17-13(12-1-5-15-16-10-12)11-2-6-18-14(9-11)3-7-19-8-4-14/h1,5,10-11,13,17H,2-4,6-9H2.
What are the key properties of 1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyridazin-4-yl)methanol?
1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyridazin-4-yl)methanol has a molecular weight of 280.39 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxa-9-thiaspiro[5.5]undecan-4-yl(pyridazin-4-yl)methanol is sourced from PubChem (CID 105116776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).