4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]-1,3,2-dioxaborolane

C22H28B2O4S2 — CID 58518174

IUPAC4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc3ccc4cc(B5OC(C)(C)C(C)(C)O5)sc4c3s2)OC1(C)C
InChIInChI=1S/C22H28B2O4S2/c1-19(2)20(3,4)26-23(25-19)15-11-13-9-10-14-12-16(30-18(14)17(13)29-15)24-27-21(5,6)22(7,8)28-24/h9-12H,1-8H3
InChIKeyDTWZFYJHFULXRI-UHFFFAOYSA-N
MW442.22 g/mol
LogP4.71
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]-1,3,2-dioxaborolane (PubChem CID 58518174) has the molecular formula C22H28B2O4S2 and a molecular weight of 442.22 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]-1,3,2-dioxaborolane
PubChem CID58518174
Molecular FormulaC22H28B2O4S2
Molecular Weight442.22 g/mol
Exact Mass442.16
IUPAC Name4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc3ccc4cc(B5OC(C)(C)C(C)(C)O5)sc4c3s2)OC1(C)C
InChIInChI=1S/C22H28B2O4S2/c1-19(2)20(3,4)26-23(25-19)15-11-13-9-10-14-12-16(30-18(14)17(13)29-15)24-27-21(5,6)22(7,8)28-24/h9-12H,1-8H3
InChIKeyDTWZFYJHFULXRI-UHFFFAOYSA-N
XLogP4.71
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.22
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-(6-methoxy-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131032243
2-(5-bromo-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176902783
2-(4-methoxy-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 167716622
[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methanol
CID 51358266
7-octyl-4,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 155887929
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
1-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone
CID 56973210
2-(5-dibenzofuran-4-yl-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177094658
4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane
CID 56973254
4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzothiol-8-yl-1,3,2-dioxaborolane
CID 140783596
4,4,5,5-tetramethyl-2-(2-methylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 22240186
1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone
CID 53398602

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]-1,3,2-dioxaborolane (CID 58518174) is 4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]-1,3,2-dioxaborolane is CC1(C)OB(c2cc3ccc4cc(B5OC(C)(C)C(C)(C)O5)sc4c3s2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]-1,3,2-dioxaborolane?
The InChIKey is DTWZFYJHFULXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28B2O4S2/c1-19(2)20(3,4)26-23(25-19)15-11-13-9-10-14-12-16(30-18(14)17(13)29-15)24-27-21(5,6)22(7,8)28-24/h9-12H,1-8H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]-1,3,2-dioxaborolane has a molecular weight of 442.22 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 58518174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).