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

C19H25BO4S — CID 171971398

IUPAC3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide
SMILESCC1(C)OB(c2cccc(C3=CC4CCC(C3)S4(=O)=O)c2)OC1(C)C
InChIInChI=1S/C19H25BO4S/c1-18(2)19(3,4)24-20(23-18)15-7-5-6-13(10-15)14-11-16-8-9-17(12-14)25(16,21)22/h5-7,10-11,16-17H,8-9,12H2,1-4H3
InChIKeyBBZIKRXSOQBCMU-UHFFFAOYSA-N
MW360.28 g/mol
LogP2.72
Rot. Bonds2

About 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

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 (PubChem CID 171971398) has the molecular formula C19H25BO4S and a molecular weight of 360.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide
PubChem CID171971398
Molecular FormulaC19H25BO4S
Molecular Weight360.28 g/mol
Exact Mass360.16
IUPAC Name3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide
SMILESCC1(C)OB(c2cccc(C3=CC4CCC(C3)S4(=O)=O)c2)OC1(C)C
InChIInChI=1S/C19H25BO4S/c1-18(2)19(3,4)24-20(23-18)15-7-5-6-13(10-15)14-11-16-8-9-17(12-14)25(16,21)22/h5-7,10-11,16-17H,8-9,12H2,1-4H3
InChIKeyBBZIKRXSOQBCMU-UHFFFAOYSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
CID 171970058
3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
CID 171969800
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide
CID 171936694
4,4,5,5-tetramethyl-2-[3-(8-thiabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-1,3,2-dioxaborolane
CID 171973077
4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261
1-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 172643945
4,4,5,5-tetramethyl-2-[3-(2-phenylphenyl)phenyl]-1,3,2-dioxaborolane
CID 142728939
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
2-[3-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 151259521
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 57416227
2-[3-(1,3-dioxan-5-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645565
4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
CID 162429693

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(c2cccc(C3=CC4CCC(C3)S4(=O)=O)c2)OC1(C)C.
What is the InChIKey of 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?
The InChIKey is BBZIKRXSOQBCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BO4S/c1-18(2)19(3,4)24-20(23-18)15-7-5-6-13(10-15)14-11-16-8-9-17(12-14)25(16,21)22/h5-7,10-11,16-17H,8-9,12H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 360.28 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171971398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).