9-(9-borabicyclo[3.3.1]nonan-9-ylsulfanyl)-9-borabicyclo[3.3.1]nonane

C16H28B2S — CID 577601

IUPAC9-(9-borabicyclo[3.3.1]nonan-9-ylsulfanyl)-9-borabicyclo[3.3.1]nonane
SMILESC1CC2CCCC(C1)B2SB1C2CCCC1CCC2
InChIInChI=1S/C16H28B2S/c1-5-13-7-2-8-14(6-1)17(13)19-18-15-9-3-10-16(18)12-4-11-15/h13-16H,1-12H2
InChIKeyIFOQZKKKJSXAEI-UHFFFAOYSA-N
MW274.09 g/mol
LogP5.92
Rot. Bonds2

About 9-(9-borabicyclo[3.3.1]nonan-9-ylsulfanyl)-9-borabicyclo[3.3.1]nonane

9-(9-borabicyclo[3.3.1]nonan-9-ylsulfanyl)-9-borabicyclo[3.3.1]nonane (PubChem CID 577601) has the molecular formula C16H28B2S and a molecular weight of 274.09 g/mol. Its IUPAC name is 9-(9-borabicyclo[3.3.1]nonan-9-ylsulfanyl)-9-borabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-(9-borabicyclo[3.3.1]nonan-9-ylsulfanyl)-9-borabicyclo[3.3.1]nonane
PubChem CID577601
Molecular FormulaC16H28B2S
Molecular Weight274.09 g/mol
Exact Mass274.21
IUPAC Name9-(9-borabicyclo[3.3.1]nonan-9-ylsulfanyl)-9-borabicyclo[3.3.1]nonane
SMILESC1CC2CCCC(C1)B2SB1C2CCCC1CCC2
InChIInChI=1S/C16H28B2S/c1-5-13-7-2-8-14(6-1)17(13)19-18-15-9-3-10-16(18)12-4-11-15/h13-16H,1-12H2
InChIKeyIFOQZKKKJSXAEI-UHFFFAOYSA-N
XLogP5.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.09
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 9-(9-borabicyclo[3.3.1]nonan-9-ylsulfanyl)-9-borabicyclo[3.3.1]nonane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-methylselanyl-9-borabicyclo[3.3.1]nonane
CID 578631
9-[10-(9-borabicyclo[3.3.1]nonan-9-yl)decyl]-9-borabicyclo[3.3.1]nonane
CID 578804
N-tert-butyl-9-borabicyclo[3.3.1]nonan-9-amine
CID 601122
ethane;trans-(1R,2R)-1,2-dimethylcyclopentane
CID 91129712
(7S,8S)-tetracyclo[5.4.0.02,6.08,11]undecane
CID 163896911
(2-methylcyclopentyl)phosphanium
CID 163811739
3-oxatricyclo[3.3.1.02,4]nonane
CID 87443945
9-(3,4-dimethylpentan-2-yl)-9-borabicyclo[3.3.1]nonane
CID 135048513
tricyclo[11.3.0.05,9]hexadecane
CID 154595560
pentacyclo[10.8.0.02,11.06,17.07,16]icosane
CID 101138772
tricyclo[9.2.1.14,7]pentadecane-5,6,12,13-tetrone
CID 155116648
9-hydroxy-10,10-dimethyl-9-borabicyclo[3.3.2]decane
CID 121221251

Frequently Asked Questions

What is the IUPAC name of 9-(9-borabicyclo[3.3.1]nonan-9-ylsulfanyl)-9-borabicyclo[3.3.1]nonane?
The IUPAC name of 9-(9-borabicyclo[3.3.1]nonan-9-ylsulfanyl)-9-borabicyclo[3.3.1]nonane (CID 577601) is 9-(9-borabicyclo[3.3.1]nonan-9-ylsulfanyl)-9-borabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-(9-borabicyclo[3.3.1]nonan-9-ylsulfanyl)-9-borabicyclo[3.3.1]nonane?
The canonical SMILES for 9-(9-borabicyclo[3.3.1]nonan-9-ylsulfanyl)-9-borabicyclo[3.3.1]nonane is C1CC2CCCC(C1)B2SB1C2CCCC1CCC2.
What is the InChIKey of 9-(9-borabicyclo[3.3.1]nonan-9-ylsulfanyl)-9-borabicyclo[3.3.1]nonane?
The InChIKey is IFOQZKKKJSXAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28B2S/c1-5-13-7-2-8-14(6-1)17(13)19-18-15-9-3-10-16(18)12-4-11-15/h13-16H,1-12H2.
What are the key properties of 9-(9-borabicyclo[3.3.1]nonan-9-ylsulfanyl)-9-borabicyclo[3.3.1]nonane?
9-(9-borabicyclo[3.3.1]nonan-9-ylsulfanyl)-9-borabicyclo[3.3.1]nonane has a molecular weight of 274.09 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(9-borabicyclo[3.3.1]nonan-9-ylsulfanyl)-9-borabicyclo[3.3.1]nonane is sourced from PubChem (CID 577601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).