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

C18H18BClO2S — CID 142519018

IUPAC2-(1-chlorodibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(Cl)c3c2sc2ccccc23)OC1(C)C
InChIInChI=1S/C18H18BClO2S/c1-17(2)18(3,4)22-19(21-17)12-9-10-13(20)15-11-7-5-6-8-14(11)23-16(12)15/h5-10H,1-4H3
InChIKeyBAIXQKSYMUTHCS-UHFFFAOYSA-N
MW344.67 g/mol
LogP5.01
Rot. Bonds1

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

2-(1-chlorodibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 142519018) has the molecular formula C18H18BClO2S and a molecular weight of 344.67 g/mol. Its IUPAC name is 2-(1-chlorodibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(1-chlorodibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID142519018
Molecular FormulaC18H18BClO2S
Molecular Weight344.67 g/mol
Exact Mass344.08
IUPAC Name2-(1-chlorodibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(Cl)c3c2sc2ccccc23)OC1(C)C
InChIInChI=1S/C18H18BClO2S/c1-17(2)18(3,4)22-19(21-17)12-9-10-13(20)15-11-7-5-6-8-14(11)23-16(12)15/h5-10H,1-4H3
InChIKeyBAIXQKSYMUTHCS-UHFFFAOYSA-N
XLogP5.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.67
LogP ≤ 55.01
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

4,4,5,5-tetramethyl-2-(1-methyldibenzothiophen-4-yl)-1,3,2-dioxaborolane
CID 142491182
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
4,4,5,5-tetramethyl-2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]-1,3,2-dioxaborolane
CID 174362986
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
1-chloro-4-(2-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 176824680
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
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
6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-c]quinoline
CID 159434789
2,4-diphenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]-1,3,5-triazine
CID 153231491
5-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene
CID 176647315

Frequently Asked Questions

What is the IUPAC name of 2-(1-chlorodibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(1-chlorodibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 142519018) is 2-(1-chlorodibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(1-chlorodibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(1-chlorodibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(Cl)c3c2sc2ccccc23)OC1(C)C.
What is the InChIKey of 2-(1-chlorodibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is BAIXQKSYMUTHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BClO2S/c1-17(2)18(3,4)22-19(21-17)12-9-10-13(20)15-11-7-5-6-8-14(11)23-16(12)15/h5-10H,1-4H3.
What are the key properties of 2-(1-chlorodibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(1-chlorodibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 344.67 g/mol, XLogP of 5.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chlorodibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 142519018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).