4-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)azepan-4-ol

C15H27NO2S — CID 103982929

IUPAC4-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)azepan-4-ol
SMILESOC1(C2CCOC3(CCSCC3)C2)CCCNCC1
InChIInChI=1S/C15H27NO2S/c17-15(3-1-7-16-8-4-15)13-2-9-18-14(12-13)5-10-19-11-6-14/h13,16-17H,1-12H2
InChIKeyARWWFRAKGRRIAA-UHFFFAOYSA-N
MW285.45 g/mol
LogP2.18
Rot. Bonds1

About 4-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)azepan-4-ol

4-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)azepan-4-ol (PubChem CID 103982929) has the molecular formula C15H27NO2S and a molecular weight of 285.45 g/mol. Its IUPAC name is 4-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)azepan-4-ol.

Molecular Properties

Compound Name4-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)azepan-4-ol
PubChem CID103982929
Molecular FormulaC15H27NO2S
Molecular Weight285.45 g/mol
Exact Mass285.18
IUPAC Name4-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)azepan-4-ol
SMILESOC1(C2CCOC3(CCSCC3)C2)CCCNCC1
InChIInChI=1S/C15H27NO2S/c17-15(3-1-7-16-8-4-15)13-2-9-18-14(12-13)5-10-19-11-6-14/h13,16-17H,1-12H2
InChIKeyARWWFRAKGRRIAA-UHFFFAOYSA-N
XLogP2.18
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6-oxa-2-thiaspiro[4.5]decan-9-yl)azepan-4-ol
CID 103983033
4-(5-oxaspiro[3.5]nonan-8-yl)azepan-4-ol
CID 103982956
4,4-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexan-1-ol
CID 79912723
1-(1-oxaspiro[5.5]undecan-4-yl)cyclohexan-1-ol
CID 79900915
1-(6-oxaspiro[4.5]decan-9-yl)cyclobutan-1-ol
CID 79912854
2-cyclopropyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrrolidine
CID 79911011
3-(2,6-dioxaspiro[4.5]decan-9-yl)piperidin-3-ol
CID 79902057
4,4-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cycloheptan-1-ol
CID 79913693
3,3-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclohexan-1-ol
CID 79913687
2,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexan-1-ol
CID 79913520
4-cyclopentylazepan-4-ol
CID 83684103
1-(2,6-dioxaspiro[4.5]decan-9-yl)cyclobutan-1-ol
CID 79912746

Frequently Asked Questions

What is the IUPAC name of 4-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)azepan-4-ol?
The IUPAC name of 4-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)azepan-4-ol (CID 103982929) is 4-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)azepan-4-ol.
What is the SMILES notation for 4-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)azepan-4-ol?
The canonical SMILES for 4-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)azepan-4-ol is OC1(C2CCOC3(CCSCC3)C2)CCCNCC1.
What is the InChIKey of 4-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)azepan-4-ol?
The InChIKey is ARWWFRAKGRRIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2S/c17-15(3-1-7-16-8-4-15)13-2-9-18-14(12-13)5-10-19-11-6-14/h13,16-17H,1-12H2.
What are the key properties of 4-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)azepan-4-ol?
4-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)azepan-4-ol has a molecular weight of 285.45 g/mol, XLogP of 2.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)azepan-4-ol is sourced from PubChem (CID 103982929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).