3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide

C13H21BO4S — CID 171936694

IUPAC3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide
SMILESCC1(C)OB(C2=CC3CCC(C2)S3(=O)=O)OC1(C)C
InChIInChI=1S/C13H21BO4S/c1-12(2)13(3,4)18-14(17-12)9-7-10-5-6-11(8-9)19(10,15)16/h7,10-11H,5-6,8H2,1-4H3
InChIKeyAEZXRUVICCCSOI-UHFFFAOYSA-N
MW284.19 g/mol
LogP1.89
Rot. Bonds1

About 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide (PubChem CID 171936694) has the molecular formula C13H21BO4S and a molecular weight of 284.19 g/mol. Its IUPAC name is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide.

Molecular Properties

Compound Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide
PubChem CID171936694
Molecular FormulaC13H21BO4S
Molecular Weight284.19 g/mol
Exact Mass284.13
IUPAC Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide
SMILESCC1(C)OB(C2=CC3CCC(C2)S3(=O)=O)OC1(C)C
InChIInChI=1S/C13H21BO4S/c1-12(2)13(3,4)18-14(17-12)9-7-10-5-6-11(8-9)19(10,15)16/h7,10-11H,5-6,8H2,1-4H3
InChIKeyAEZXRUVICCCSOI-UHFFFAOYSA-N
XLogP1.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.19
LogP ≤ 51.89
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-[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
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
(1R)-8-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene
CID 142485728
(3aR,6aS)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
CID 164886245
4,4,5,5-tetramethyl-2-[(3S)-3-methylcyclopenten-1-yl]-1,3,2-dioxaborolane
CID 164872405
(1R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-ene-1-carbaldehyde
CID 176741842
4,4,5,5-tetramethyl-2-(5-methyl-1,3a,4,5,6,6a-hexahydropentalen-2-yl)-1,3,2-dioxaborolane
CID 174035687
N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-amine
CID 174069837
(2S,6R)-2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 174048069
2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 77476415
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,4a,8a-tetrahydro-1H-quinolin-2-one
CID 123830995

Frequently Asked Questions

What is the IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide?
The IUPAC name of 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) is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide.
What is the SMILES notation for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide?
The canonical SMILES for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide is CC1(C)OB(C2=CC3CCC(C2)S3(=O)=O)OC1(C)C.
What is the InChIKey of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide?
The InChIKey is AEZXRUVICCCSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BO4S/c1-12(2)13(3,4)18-14(17-12)9-7-10-5-6-11(8-9)19(10,15)16/h7,10-11H,5-6,8H2,1-4H3.
What are the key properties of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide?
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide has a molecular weight of 284.19 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide is sourced from PubChem (CID 171936694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).