3-(9-borabicyclo[3.3.1]nonan-9-yloxy)bicyclo[2.2.1]heptane-2-thiol

C15H25BOS — CID 564742

IUPAC3-(9-borabicyclo[3.3.1]nonan-9-yloxy)bicyclo[2.2.1]heptane-2-thiol
SMILESSC1C2CCC(C2)C1OB1C2CCCC1CCC2
InChIInChI=1S/C15H25BOS/c18-15-11-8-7-10(9-11)14(15)17-16-12-3-1-4-13(16)6-2-5-12/h10-15,18H,1-9H2
InChIKeyXTZONJQQEAEMOX-UHFFFAOYSA-N
MW264.24 g/mol
LogP4.20
Rot. Bonds2

About 3-(9-borabicyclo[3.3.1]nonan-9-yloxy)bicyclo[2.2.1]heptane-2-thiol

3-(9-borabicyclo[3.3.1]nonan-9-yloxy)bicyclo[2.2.1]heptane-2-thiol (PubChem CID 564742) has the molecular formula C15H25BOS and a molecular weight of 264.24 g/mol. Its IUPAC name is 3-(9-borabicyclo[3.3.1]nonan-9-yloxy)bicyclo[2.2.1]heptane-2-thiol.

Molecular Properties

Compound Name3-(9-borabicyclo[3.3.1]nonan-9-yloxy)bicyclo[2.2.1]heptane-2-thiol
PubChem CID564742
Molecular FormulaC15H25BOS
Molecular Weight264.24 g/mol
Exact Mass264.17
IUPAC Name3-(9-borabicyclo[3.3.1]nonan-9-yloxy)bicyclo[2.2.1]heptane-2-thiol
SMILESSC1C2CCC(C2)C1OB1C2CCCC1CCC2
InChIInChI=1S/C15H25BOS/c18-15-11-8-7-10(9-11)14(15)17-16-12-3-1-4-13(16)6-2-5-12/h10-15,18H,1-9H2
InChIKeyXTZONJQQEAEMOX-UHFFFAOYSA-N
XLogP4.20
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-(9-borabicyclo[3.3.1]nonan-9-yloxy)bicyclo[2.2.1]heptane-2-thiol with MolForge

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Related Compounds

bicyclo[2.1.1]hexane-5-thiol
CID 147048294
tricyclo[4.3.1.12,5]undecane
CID 13070377
4-cyclobutylbicyclo[6.1.0]nonane
CID 123166023
2,3,3a,4,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[f]azulene
CID 123828031
(7S)-tricyclo[5.2.1.02,6]decane
CID 154529079
(1R,3R,6R,8R)-tricyclo[4.4.0.03,8]decane
CID 91618084
(2R,6R)-tricyclo[4.2.1.12,5]decane
CID 134081586
bis(bicyclo[3.1.0]hexane);trihydrochloride
CID 69185190
bicyclo[3.1.0]hexane;dihydrochloride
CID 141306080
tetracyclo[10.2.1.05,14.08,13]pentadecane
CID 13164121
2,3-bis(1,2,2-trifluoroethenoxy)bicyclo[2.2.1]heptane;ethane
CID 90878323
9-prop-2-enoxy-9-borabicyclo[3.3.1]nonane
CID 534879

Frequently Asked Questions

What is the IUPAC name of 3-(9-borabicyclo[3.3.1]nonan-9-yloxy)bicyclo[2.2.1]heptane-2-thiol?
The IUPAC name of 3-(9-borabicyclo[3.3.1]nonan-9-yloxy)bicyclo[2.2.1]heptane-2-thiol (CID 564742) is 3-(9-borabicyclo[3.3.1]nonan-9-yloxy)bicyclo[2.2.1]heptane-2-thiol.
What is the SMILES notation for 3-(9-borabicyclo[3.3.1]nonan-9-yloxy)bicyclo[2.2.1]heptane-2-thiol?
The canonical SMILES for 3-(9-borabicyclo[3.3.1]nonan-9-yloxy)bicyclo[2.2.1]heptane-2-thiol is SC1C2CCC(C2)C1OB1C2CCCC1CCC2.
What is the InChIKey of 3-(9-borabicyclo[3.3.1]nonan-9-yloxy)bicyclo[2.2.1]heptane-2-thiol?
The InChIKey is XTZONJQQEAEMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BOS/c18-15-11-8-7-10(9-11)14(15)17-16-12-3-1-4-13(16)6-2-5-12/h10-15,18H,1-9H2.
What are the key properties of 3-(9-borabicyclo[3.3.1]nonan-9-yloxy)bicyclo[2.2.1]heptane-2-thiol?
3-(9-borabicyclo[3.3.1]nonan-9-yloxy)bicyclo[2.2.1]heptane-2-thiol has a molecular weight of 264.24 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-borabicyclo[3.3.1]nonan-9-yloxy)bicyclo[2.2.1]heptane-2-thiol is sourced from PubChem (CID 564742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).