1-oxa-9-thiaspiro[5.5]undecan-4-ylboronic acid

C9H17BO3S — CID 79919830

IUPAC1-oxa-9-thiaspiro[5.5]undecan-4-ylboronic acid
SMILESOB(O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C9H17BO3S/c11-10(12)8-1-4-13-9(7-8)2-5-14-6-3-9/h8,11-12H,1-7H2
InChIKeyABGWFSPRNVWZAJ-UHFFFAOYSA-N
MW216.11 g/mol
LogP0.91
Rot. Bonds1

About 1-oxa-9-thiaspiro[5.5]undecan-4-ylboronic acid

1-oxa-9-thiaspiro[5.5]undecan-4-ylboronic acid (PubChem CID 79919830) has the molecular formula C9H17BO3S and a molecular weight of 216.11 g/mol. Its IUPAC name is 1-oxa-9-thiaspiro[5.5]undecan-4-ylboronic acid.

Molecular Properties

Compound Name1-oxa-9-thiaspiro[5.5]undecan-4-ylboronic acid
PubChem CID79919830
Molecular FormulaC9H17BO3S
Molecular Weight216.11 g/mol
Exact Mass216.10
IUPAC Name1-oxa-9-thiaspiro[5.5]undecan-4-ylboronic acid
SMILESOB(O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C9H17BO3S/c11-10(12)8-1-4-13-9(7-8)2-5-14-6-3-9/h8,11-12H,1-7H2
InChIKeyABGWFSPRNVWZAJ-UHFFFAOYSA-N
XLogP0.91
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.11
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol
CID 79912513
4,4-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexan-1-ol
CID 79912723
4-(2-bromocyclopentyl)-1-oxa-9-thiaspiro[5.5]undecane
CID 79920153
(1R)-2,2,2-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol
CID 113404900
cyclooctyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 80609661
cyclohexyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79913237
2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexan-1-ol
CID 79911492
2,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
CID 79913238
3-bicyclo[3.1.0]hexanyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105018043
6-(1-oxa-9-thiaspiro[5.5]undecan-4-ylamino)hexan-1-ol
CID 107851771
4-prop-2-enyl-1-oxa-9-thiaspiro[5.5]undecane
CID 115410369
3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclopentan-1-amine
CID 79923611

Frequently Asked Questions

What is the IUPAC name of 1-oxa-9-thiaspiro[5.5]undecan-4-ylboronic acid?
The IUPAC name of 1-oxa-9-thiaspiro[5.5]undecan-4-ylboronic acid (CID 79919830) is 1-oxa-9-thiaspiro[5.5]undecan-4-ylboronic acid.
What is the SMILES notation for 1-oxa-9-thiaspiro[5.5]undecan-4-ylboronic acid?
The canonical SMILES for 1-oxa-9-thiaspiro[5.5]undecan-4-ylboronic acid is OB(O)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 1-oxa-9-thiaspiro[5.5]undecan-4-ylboronic acid?
The InChIKey is ABGWFSPRNVWZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BO3S/c11-10(12)8-1-4-13-9(7-8)2-5-14-6-3-9/h8,11-12H,1-7H2.
What are the key properties of 1-oxa-9-thiaspiro[5.5]undecan-4-ylboronic acid?
1-oxa-9-thiaspiro[5.5]undecan-4-ylboronic acid has a molecular weight of 216.11 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxa-9-thiaspiro[5.5]undecan-4-ylboronic acid is sourced from PubChem (CID 79919830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).