4,4,5,5-tetramethyl-2-(1-methyldibenzothiophen-4-yl)-1,3,2-dioxaborolane

C19H21BO2S — CID 142491182

IUPAC4,4,5,5-tetramethyl-2-(1-methyldibenzothiophen-4-yl)-1,3,2-dioxaborolane
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)c2sc3ccccc3c12
InChIInChI=1S/C19H21BO2S/c1-12-10-11-14(20-21-18(2,3)19(4,5)22-20)17-16(12)13-8-6-7-9-15(13)23-17/h6-11H,1-5H3
InChIKeyNQQJJHJQFMJPHU-UHFFFAOYSA-N
MW324.25 g/mol
LogP4.66
Rot. Bonds1

About 4,4,5,5-tetramethyl-2-(1-methyldibenzothiophen-4-yl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(1-methyldibenzothiophen-4-yl)-1,3,2-dioxaborolane (PubChem CID 142491182) has the molecular formula C19H21BO2S and a molecular weight of 324.25 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(1-methyldibenzothiophen-4-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(1-methyldibenzothiophen-4-yl)-1,3,2-dioxaborolane
PubChem CID142491182
Molecular FormulaC19H21BO2S
Molecular Weight324.25 g/mol
Exact Mass324.14
IUPAC Name4,4,5,5-tetramethyl-2-(1-methyldibenzothiophen-4-yl)-1,3,2-dioxaborolane
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)c2sc3ccccc3c12
InChIInChI=1S/C19H21BO2S/c1-12-10-11-14(20-21-18(2,3)19(4,5)22-20)17-16(12)13-8-6-7-9-15(13)23-17/h6-11H,1-5H3
InChIKeyNQQJJHJQFMJPHU-UHFFFAOYSA-N
XLogP4.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 54.66
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-(1-chlorodibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142519018
4,4,5,5-tetramethyl-2-(1-nitrosodibenzothiophen-4-yl)-1,3,2-dioxaborolane
CID 89058794
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-[1-(4-phenylphenyl)dibenzothiophen-2-yl]-1,3,2-dioxaborolane
CID 177281446
4-bromo-1-methyldibenzothiophene
CID 123624432
4,4,5,5-tetramethyl-2-(4-methyldibenzofuran-1-yl)-1,3,2-dioxaborolane
CID 155603276
4,4,5,5-tetramethyl-2-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-1,3,2-dioxaborolane
CID 140850275
6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-c]quinoline
CID 159434789
4,4,5,5-tetramethyl-2-(23-thiahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-13-yl)-1,3,2-dioxaborolane
CID 162733174
1-methyldibenzothiophene
CID 23839
4,4,5,5-tetramethyl-2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]-1,3,2-dioxaborolane
CID 174362986
21-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-thia-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 145067308

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(1-methyldibenzothiophen-4-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(1-methyldibenzothiophen-4-yl)-1,3,2-dioxaborolane (CID 142491182) is 4,4,5,5-tetramethyl-2-(1-methyldibenzothiophen-4-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(1-methyldibenzothiophen-4-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(1-methyldibenzothiophen-4-yl)-1,3,2-dioxaborolane is Cc1ccc(B2OC(C)(C)C(C)(C)O2)c2sc3ccccc3c12.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(1-methyldibenzothiophen-4-yl)-1,3,2-dioxaborolane?
The InChIKey is NQQJJHJQFMJPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BO2S/c1-12-10-11-14(20-21-18(2,3)19(4,5)22-20)17-16(12)13-8-6-7-9-15(13)23-17/h6-11H,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(1-methyldibenzothiophen-4-yl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(1-methyldibenzothiophen-4-yl)-1,3,2-dioxaborolane has a molecular weight of 324.25 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(1-methyldibenzothiophen-4-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 142491182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).