3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide

C20H27BO3S — CID 171971388

IUPAC3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
SMILESCC1(C)OB(c2ccc(C3=CC4CCCC(C3)S4=O)cc2)OC1(C)C
InChIInChI=1S/C20H27BO3S/c1-19(2)20(3,4)24-21(23-19)16-10-8-14(9-11-16)15-12-17-6-5-7-18(13-15)25(17)22/h8-12,17-18H,5-7,13H2,1-4H3
InChIKeyTTYBSGHBSNNODT-UHFFFAOYSA-N
MW358.31 g/mol
LogP3.44
Rot. Bonds2

About 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide

3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide (PubChem CID 171971388) has the molecular formula C20H27BO3S and a molecular weight of 358.31 g/mol. Its IUPAC name is 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide.

Molecular Properties

Compound Name3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
PubChem CID171971388
Molecular FormulaC20H27BO3S
Molecular Weight358.31 g/mol
Exact Mass358.18
IUPAC Name3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
SMILESCC1(C)OB(c2ccc(C3=CC4CCCC(C3)S4=O)cc2)OC1(C)C
InChIInChI=1S/C20H27BO3S/c1-19(2)20(3,4)24-21(23-19)16-10-8-14(9-11-16)15-12-17-6-5-7-18(13-15)25(17)22/h8-12,17-18H,5-7,13H2,1-4H3
InChIKeyTTYBSGHBSNNODT-UHFFFAOYSA-N
XLogP3.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(2,2-difluoro-1,3-benzodioxol-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
CID 171974488
2-[4-(cyclopenten-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155629885
3-isoquinolin-6-yl-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
CID 171974588
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohex-3-en-1-amine
CID 140810928
2-[4-(cyclohepten-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155629884
2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentane-1,3-dione
CID 135078656
trans-(1S,2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]cyclopentan-1-ol
CID 140781688
4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline
CID 176656505
4,4,5,5-tetramethyl-2-[4-(4-phosphorosophenyl)phenyl]-1,3,2-dioxaborolane
CID 175044062
4,4,5,5-tetramethyl-2-[4-[4-[(Z)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 177481302
4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane
CID 67249753

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
The IUPAC name of 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide (CID 171971388) is 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide.
What is the SMILES notation for 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
The canonical SMILES for 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide is CC1(C)OB(c2ccc(C3=CC4CCCC(C3)S4=O)cc2)OC1(C)C.
What is the InChIKey of 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
The InChIKey is TTYBSGHBSNNODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BO3S/c1-19(2)20(3,4)24-21(23-19)16-10-8-14(9-11-16)15-12-17-6-5-7-18(13-15)25(17)22/h8-12,17-18H,5-7,13H2,1-4H3.
What are the key properties of 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide has a molecular weight of 358.31 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide is sourced from PubChem (CID 171971388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).