3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-thiabicyclo[3.2.1]octan-3-ol

C18H26BNO3S — CID 171953598

IUPAC3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-thiabicyclo[3.2.1]octan-3-ol
SMILESCC1(C)OB(c2cncc(C3(O)CC4CCC(C3)S4)c2)OC1(C)C
InChIInChI=1S/C18H26BNO3S/c1-16(2)17(3,4)23-19(22-16)13-7-12(10-20-11-13)18(21)8-14-5-6-15(9-18)24-14/h7,10-11,14-15,21H,5-6,8-9H2,1-4H3
InChIKeyGTLJMHAJHIDBMU-UHFFFAOYSA-N
MW347.29 g/mol
LogP2.63
Rot. Bonds2

About 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-thiabicyclo[3.2.1]octan-3-ol

3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171953598) has the molecular formula C18H26BNO3S and a molecular weight of 347.29 g/mol. Its IUPAC name is 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171953598
Molecular FormulaC18H26BNO3S
Molecular Weight347.29 g/mol
Exact Mass347.17
IUPAC Name3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-thiabicyclo[3.2.1]octan-3-ol
SMILESCC1(C)OB(c2cncc(C3(O)CC4CCC(C3)S4)c2)OC1(C)C
InChIInChI=1S/C18H26BNO3S/c1-16(2)17(3,4)23-19(22-16)13-7-12(10-20-11-13)18(21)8-14-5-6-15(9-18)24-14/h7,10-11,14-15,21H,5-6,8-9H2,1-4H3
InChIKeyGTLJMHAJHIDBMU-UHFFFAOYSA-N
XLogP2.63
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-hydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171953593
3-(oxetan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 174045263
3-(1,1-difluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 139026357
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol
CID 171953697
3-pyrrolidin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 76847918
N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]formamide
CID 163343031
3-(3-trimethylsilylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171955555
3-pyrrolidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 58412294
methyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate
CID 91052509
3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,2-oxazole
CID 170992294
argon;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 159310309
3-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 171972792

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-thiabicyclo[3.2.1]octan-3-ol (CID 171953598) is 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-thiabicyclo[3.2.1]octan-3-ol is CC1(C)OB(c2cncc(C3(O)CC4CCC(C3)S4)c2)OC1(C)C.
What is the InChIKey of 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is GTLJMHAJHIDBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BNO3S/c1-16(2)17(3,4)23-19(22-16)13-7-12(10-20-11-13)18(21)8-14-5-6-15(9-18)24-14/h7,10-11,14-15,21H,5-6,8-9H2,1-4H3.
What are the key properties of 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-thiabicyclo[3.2.1]octan-3-ol?
3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 347.29 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171953598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).