thian-3-yl-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane

C25H43BS — CID 134906475

IUPACthian-3-yl-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1B(C1CCCSC1)[C@@H]1C[C@@H]3C[C@H]([C@H]1C)C3(C)C)C2(C)C
InChIInChI=1S/C25H43BS/c1-15-20-10-17(24(20,3)4)12-22(15)26(19-8-7-9-27-14-19)23-13-18-11-21(16(23)2)25(18,5)6/h15-23H,7-14H2,1-6H3/t15-,16-,17+,18+,19?,20-,21-,22-,23-/m1/s1
InChIKeyWBESTMMBOBOJGT-FHFUEXIGSA-N
MW386.50 g/mol
LogP7.52
Rot. Bonds3

About thian-3-yl-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane

thian-3-yl-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane (PubChem CID 134906475) has the molecular formula C25H43BS and a molecular weight of 386.50 g/mol. Its IUPAC name is thian-3-yl-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane.

Molecular Properties

Compound Namethian-3-yl-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
PubChem CID134906475
Molecular FormulaC25H43BS
Molecular Weight386.50 g/mol
Exact Mass386.32
IUPAC Namethian-3-yl-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1B(C1CCCSC1)[C@@H]1C[C@@H]3C[C@H]([C@H]1C)C3(C)C)C2(C)C
InChIInChI=1S/C25H43BS/c1-15-20-10-17(24(20,3)4)12-22(15)26(19-8-7-9-27-14-19)23-13-18-11-21(16(23)2)25(18,5)6/h15-23H,7-14H2,1-6H3/t15-,16-,17+,18+,19?,20-,21-,22-,23-/m1/s1
InChIKeyWBESTMMBOBOJGT-FHFUEXIGSA-N
XLogP7.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.50
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze thian-3-yl-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane with MolForge

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Related Compounds

Pinanyl sulfide
CID 129770347
thiolan-3-yl-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 134906389
1-(Methylsulfanylmethyl)tetracyclo[3.3.1.03,9.07,9]nonane
CID 166727191
1-[(3R)-3-methyl-5-(2-methylsulfanylethyl)nonyl]pentacyclo[6.4.0.02,7.03,6.09,12]dodecane
CID 174245182

Frequently Asked Questions

What is the IUPAC name of thian-3-yl-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?
The IUPAC name of thian-3-yl-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane (CID 134906475) is thian-3-yl-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane.
What is the SMILES notation for thian-3-yl-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?
The canonical SMILES for thian-3-yl-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane is C[C@@H]1[C@H]2C[C@@H](C[C@H]1B(C1CCCSC1)[C@@H]1C[C@@H]3C[C@H]([C@H]1C)C3(C)C)C2(C)C.
What is the InChIKey of thian-3-yl-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?
The InChIKey is WBESTMMBOBOJGT-FHFUEXIGSA-N. The full InChI is InChI=1S/C25H43BS/c1-15-20-10-17(24(20,3)4)12-22(15)26(19-8-7-9-27-14-19)23-13-18-11-21(16(23)2)25(18,5)6/h15-23H,7-14H2,1-6H3/t15-,16-,17+,18+,19?,20-,21-,22-,23-/m1/s1.
What are the key properties of thian-3-yl-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?
thian-3-yl-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane has a molecular weight of 386.50 g/mol, XLogP of 7.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for thian-3-yl-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane is sourced from PubChem (CID 134906475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).