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

C24H41BS — CID 134906389

IUPACthiolan-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(C1CCSC1)[C@@H]1C[C@@H]3C[C@H]([C@H]1C)C3(C)C)C2(C)C
InChIInChI=1S/C24H41BS/c1-14-19-9-16(23(19,3)4)11-21(14)25(18-7-8-26-13-18)22-12-17-10-20(15(22)2)24(17,5)6/h14-22H,7-13H2,1-6H3/t14-,15-,16+,17+,18?,19-,20-,21-,22-/m1/s1
InChIKeyXYSRKYLMNKRTPR-WMHMBJQOSA-N
MW372.47 g/mol
LogP7.13
Rot. Bonds3

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

thiolan-3-yl-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane (PubChem CID 134906389) has the molecular formula C24H41BS and a molecular weight of 372.47 g/mol. Its IUPAC name is thiolan-3-yl-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane.

Molecular Properties

Compound Namethiolan-3-yl-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
PubChem CID134906389
Molecular FormulaC24H41BS
Molecular Weight372.47 g/mol
Exact Mass372.30
IUPAC Namethiolan-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(C1CCSC1)[C@@H]1C[C@@H]3C[C@H]([C@H]1C)C3(C)C)C2(C)C
InChIInChI=1S/C24H41BS/c1-14-19-9-16(23(19,3)4)11-21(14)25(18-7-8-26-13-18)22-12-17-10-20(15(22)2)24(17,5)6/h14-22H,7-13H2,1-6H3/t14-,15-,16+,17+,18?,19-,20-,21-,22-/m1/s1
InChIKeyXYSRKYLMNKRTPR-WMHMBJQOSA-N
XLogP7.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.47
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Pinanyl sulfide
CID 129770347
thian-3-yl-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 134906475
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
1'-Methylspiro[adamantane-2,3'-thiolan-1-ium]
CID 3009957

Frequently Asked Questions

What is the IUPAC name of thiolan-3-yl-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?
The IUPAC name of thiolan-3-yl-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane (CID 134906389) is thiolan-3-yl-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane.
What is the SMILES notation for thiolan-3-yl-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?
The canonical SMILES for thiolan-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(C1CCSC1)[C@@H]1C[C@@H]3C[C@H]([C@H]1C)C3(C)C)C2(C)C.
What is the InChIKey of thiolan-3-yl-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?
The InChIKey is XYSRKYLMNKRTPR-WMHMBJQOSA-N. The full InChI is InChI=1S/C24H41BS/c1-14-19-9-16(23(19,3)4)11-21(14)25(18-7-8-26-13-18)22-12-17-10-20(15(22)2)24(17,5)6/h14-22H,7-13H2,1-6H3/t14-,15-,16+,17+,18?,19-,20-,21-,22-/m1/s1.
What are the key properties of thiolan-3-yl-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane?
thiolan-3-yl-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane has a molecular weight of 372.47 g/mol, XLogP of 7.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for thiolan-3-yl-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane is sourced from PubChem (CID 134906389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).