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

C15H19BO3S — CID 167716622

IUPAC2-(4-methoxy-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1cccc2sc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C15H19BO3S/c1-14(2)15(3,4)19-16(18-14)13-9-10-11(17-5)7-6-8-12(10)20-13/h6-9H,1-5H3
InChIKeyYLZVQYWJYFQUQC-UHFFFAOYSA-N
MW290.19 g/mol
LogP3.21
Rot. Bonds2

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

2-(4-methoxy-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 167716622) has the molecular formula C15H19BO3S and a molecular weight of 290.19 g/mol. Its IUPAC name is 2-(4-methoxy-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(4-methoxy-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID167716622
Molecular FormulaC15H19BO3S
Molecular Weight290.19 g/mol
Exact Mass290.11
IUPAC Name2-(4-methoxy-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1cccc2sc(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C15H19BO3S/c1-14(2)15(3,4)19-16(18-14)13-9-10-11(17-5)7-6-8-12(10)20-13/h6-9H,1-5H3
InChIKeyYLZVQYWJYFQUQC-UHFFFAOYSA-N
XLogP3.21
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 53.21
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

2-(6-methoxy-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131032243
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
2-(2-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 91800309
4-(4-methoxy-1-benzothiophen-2-yl)-N,N-dimethylaniline
CID 46947165
2-(4-methoxy-1-benzothiophen-2-yl)-N-methylethanamine
CID 117194582
2-(5-bromo-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176902783
4,4,5,5-tetramethyl-2-(1-methyldibenzothiophen-4-yl)-1,3,2-dioxaborolane
CID 142491182
(S)-(2,3-dimethoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191293
2-(5-chloro-2,4-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134715905
3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 66520273
(8-methoxythioxanthen-1-ylidene)-methyloxidanium
CID 86085148
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(4-methoxy-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 167716622) is 2-(4-methoxy-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(4-methoxy-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(4-methoxy-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1cccc2sc(B3OC(C)(C)C(C)(C)O3)cc12.
What is the InChIKey of 2-(4-methoxy-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is YLZVQYWJYFQUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BO3S/c1-14(2)15(3,4)19-16(18-14)13-9-10-11(17-5)7-6-8-12(10)20-13/h6-9H,1-5H3.
What are the key properties of 2-(4-methoxy-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(4-methoxy-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 290.19 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 167716622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).