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

C20H27BO4S — CID 171970058

IUPAC3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
SMILESCC1(C)OB(c2ccc(C3=CC4CCCC(C3)S4(=O)=O)cc2)OC1(C)C
InChIInChI=1S/C20H27BO4S/c1-19(2)20(3,4)25-21(24-19)16-10-8-14(9-11-16)15-12-17-6-5-7-18(13-15)26(17,22)23/h8-12,17-18H,5-7,13H2,1-4H3
InChIKeyDSXYQFJYPGSQEK-UHFFFAOYSA-N
MW374.31 g/mol
LogP3.11
Rot. Bonds2

About 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

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 (PubChem CID 171970058) has the molecular formula C20H27BO4S and a molecular weight of 374.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
PubChem CID171970058
Molecular FormulaC20H27BO4S
Molecular Weight374.31 g/mol
Exact Mass374.17
IUPAC Name3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
SMILESCC1(C)OB(c2ccc(C3=CC4CCCC(C3)S4(=O)=O)cc2)OC1(C)C
InChIInChI=1S/C20H27BO4S/c1-19(2)20(3,4)25-21(24-19)16-10-8-14(9-11-16)15-12-17-6-5-7-18(13-15)26(17,22)23/h8-12,17-18H,5-7,13H2,1-4H3
InChIKeyDSXYQFJYPGSQEK-UHFFFAOYSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 53.11
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-[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-[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]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
CID 171971388
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-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)-N,N-diphenylaniline
CID 171967576
2-[4-(cyclopenten-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155629885
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
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
3-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thietane 1,1-dioxide
CID 90042187
4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline
CID 176656505

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(c2ccc(C3=CC4CCCC(C3)S4(=O)=O)cc2)OC1(C)C.
What is the InChIKey of 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?
The InChIKey is DSXYQFJYPGSQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BO4S/c1-19(2)20(3,4)25-21(24-19)16-10-8-14(9-11-16)15-12-17-6-5-7-18(13-15)26(17,22)23/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]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
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 has a molecular weight of 374.31 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide is sourced from PubChem (CID 171970058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).