2-(6,6-dimethylindeno[2,1-b][1]benzothiol-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C23H25BO2S — CID 163607314

IUPAC2-(6,6-dimethylindeno[2,1-b][1]benzothiol-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2c1sc1ccccc21
InChIInChI=1S/C23H25BO2S/c1-21(2)17-13-14(24-25-22(3,4)23(5,6)26-24)11-12-15(17)19-16-9-7-8-10-18(16)27-20(19)21/h7-13H,1-6H3
InChIKeyHCWVJPZOVBZQJQ-UHFFFAOYSA-N
MW376.33 g/mol
LogP5.51
Rot. Bonds1

About 2-(6,6-dimethylindeno[2,1-b][1]benzothiol-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(6,6-dimethylindeno[2,1-b][1]benzothiol-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 163607314) has the molecular formula C23H25BO2S and a molecular weight of 376.33 g/mol. Its IUPAC name is 2-(6,6-dimethylindeno[2,1-b][1]benzothiol-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(6,6-dimethylindeno[2,1-b][1]benzothiol-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID163607314
Molecular FormulaC23H25BO2S
Molecular Weight376.33 g/mol
Exact Mass376.17
IUPAC Name2-(6,6-dimethylindeno[2,1-b][1]benzothiol-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2c1sc1ccccc21
InChIInChI=1S/C23H25BO2S/c1-21(2)17-13-14(24-25-22(3,4)23(5,6)26-24)11-12-15(17)19-16-9-7-8-10-18(16)27-20(19)21/h7-13H,1-6H3
InChIKeyHCWVJPZOVBZQJQ-UHFFFAOYSA-N
XLogP5.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.33
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(10,10-dimethylindeno[1,2-b][1]benzothiol-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 168815422
4,4,5,5-tetramethyl-2-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,2-dioxaborolane
CID 147965610
6,6-dimethyl-N-phenylindeno[2,1-b][1]benzothiol-8-amine
CID 144856794
4,4,5,5-tetramethyl-2-spiro[fluoreno[4,3-b][1]benzothiole-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,2-dioxaborolane
CID 140843714
2-(24,24-dimethyl-3,10-diphenyl-21-heptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142347613
7,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8(13),9,11,16,19,21,23(30),24,26,28-tetradecaene
CID 142290461
4-[9,9-bis(trideuteriomethyl)fluoren-2-yl]dibenzothiophene;4-bromodibenzothiophene;4,4,5,5-tetramethyl-2-[9-methyl-9-(trideuteriomethyl)fluoren-2-yl]-1,3,2-dioxaborolane
CID 159043844
4,4,5,5-tetramethyl-2-[17'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]-1,3,2-dioxaborolane
CID 153279818
2-(7,7-diphenylbenzo[g]fluoren-9-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123985149
4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
2-(3',3'-dimethylspiro[fluorene-9,24'-hexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene]-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163832055
18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
CID 176586582

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-dimethylindeno[2,1-b][1]benzothiol-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(6,6-dimethylindeno[2,1-b][1]benzothiol-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 163607314) is 2-(6,6-dimethylindeno[2,1-b][1]benzothiol-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(6,6-dimethylindeno[2,1-b][1]benzothiol-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(6,6-dimethylindeno[2,1-b][1]benzothiol-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2c1sc1ccccc21.
What is the InChIKey of 2-(6,6-dimethylindeno[2,1-b][1]benzothiol-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is HCWVJPZOVBZQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BO2S/c1-21(2)17-13-14(24-25-22(3,4)23(5,6)26-24)11-12-15(17)19-16-9-7-8-10-18(16)27-20(19)21/h7-13H,1-6H3.
What are the key properties of 2-(6,6-dimethylindeno[2,1-b][1]benzothiol-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(6,6-dimethylindeno[2,1-b][1]benzothiol-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 376.33 g/mol, XLogP of 5.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethylindeno[2,1-b][1]benzothiol-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 163607314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).