4,4,5,5-tetramethyl-2-[3-(8-thiabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-1,3,2-dioxaborolane

C19H25BO2S — CID 171973077

IUPAC4,4,5,5-tetramethyl-2-[3-(8-thiabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(C3=CC4CCC(C3)S4)c2)OC1(C)C
InChIInChI=1S/C19H25BO2S/c1-18(2)19(3,4)22-20(21-18)15-7-5-6-13(10-15)14-11-16-8-9-17(12-14)23-16/h5-7,10-11,16-17H,8-9,12H2,1-4H3
InChIKeyPIHPXXHAEWIMJQ-UHFFFAOYSA-N
MW328.29 g/mol
LogP4.04
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-[3-(8-thiabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[3-(8-thiabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-1,3,2-dioxaborolane (PubChem CID 171973077) has the molecular formula C19H25BO2S and a molecular weight of 328.29 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[3-(8-thiabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[3-(8-thiabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-1,3,2-dioxaborolane
PubChem CID171973077
Molecular FormulaC19H25BO2S
Molecular Weight328.29 g/mol
Exact Mass328.17
IUPAC Name4,4,5,5-tetramethyl-2-[3-(8-thiabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(C3=CC4CCC(C3)S4)c2)OC1(C)C
InChIInChI=1S/C19H25BO2S/c1-18(2)19(3,4)22-20(21-18)15-7-5-6-13(10-15)14-11-16-8-9-17(12-14)23-16/h5-7,10-11,16-17H,8-9,12H2,1-4H3
InChIKeyPIHPXXHAEWIMJQ-UHFFFAOYSA-N
XLogP4.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide
CID 171971398
4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261
4,4,5,5-tetramethyl-2-[3-(2-phenylphenyl)phenyl]-1,3,2-dioxaborolane
CID 142728939
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 57416227
2-[3-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 151259521
4,4,5,5-tetramethyl-2-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane
CID 164886110
4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
CID 162429693
1-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 172643945
tert-butyl 7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967256
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
3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
CID 155691422
2-[3-(3,5-diphenylphenyl)-5-(3-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140796929

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[3-(8-thiabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[3-(8-thiabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-1,3,2-dioxaborolane (CID 171973077) is 4,4,5,5-tetramethyl-2-[3-(8-thiabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[3-(8-thiabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[3-(8-thiabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2cccc(C3=CC4CCC(C3)S4)c2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[3-(8-thiabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is PIHPXXHAEWIMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BO2S/c1-18(2)19(3,4)22-20(21-18)15-7-5-6-13(10-15)14-11-16-8-9-17(12-14)23-16/h5-7,10-11,16-17H,8-9,12H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[3-(8-thiabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[3-(8-thiabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 328.29 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[3-(8-thiabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 171973077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).