2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanethioamide

C14H20BNO2S — CID 75486748

IUPAC2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanethioamide
SMILESCC1(C)OB(c2ccccc2CC(N)=S)OC1(C)C
InChIInChI=1S/C14H20BNO2S/c1-13(2)14(3,4)18-15(17-13)11-8-6-5-7-10(11)9-12(16)19/h5-8H,9H2,1-4H3,(H2,16,19)
InChIKeyMGSZXIQJNKRWRE-UHFFFAOYSA-N
MW277.20 g/mol
LogP1.81
Rot. Bonds3

About 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanethioamide

2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanethioamide (PubChem CID 75486748) has the molecular formula C14H20BNO2S and a molecular weight of 277.20 g/mol. Its IUPAC name is 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanethioamide
PubChem CID75486748
Molecular FormulaC14H20BNO2S
Molecular Weight277.20 g/mol
Exact Mass277.13
IUPAC Name2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanethioamide
SMILESCC1(C)OB(c2ccccc2CC(N)=S)OC1(C)C
InChIInChI=1S/C14H20BNO2S/c1-13(2)14(3,4)18-15(17-13)11-8-6-5-7-10(11)9-12(16)19/h5-8H,9H2,1-4H3,(H2,16,19)
InChIKeyMGSZXIQJNKRWRE-UHFFFAOYSA-N
XLogP1.81
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 53217104
2-[2-(2-methoxyethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 103693435
2-[2-(ethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661646
1-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]urea
CID 164643922
5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoic acid
CID 175489052
4,4,5,5-tetramethyl-2-[2-(propylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane
CID 53216804
2-[2-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162194609
N-methyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine
CID 79662983
[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 86222908
[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]thiourea
CID 168534180
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
CID 21253978
ethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate
CID 145270599

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanethioamide?
The IUPAC name of 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanethioamide (CID 75486748) is 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanethioamide.
What is the SMILES notation for 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanethioamide?
The canonical SMILES for 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanethioamide is CC1(C)OB(c2ccccc2CC(N)=S)OC1(C)C.
What is the InChIKey of 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanethioamide?
The InChIKey is MGSZXIQJNKRWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BNO2S/c1-13(2)14(3,4)18-15(17-13)11-8-6-5-7-10(11)9-12(16)19/h5-8H,9H2,1-4H3,(H2,16,19).
What are the key properties of 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanethioamide?
2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanethioamide has a molecular weight of 277.20 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanethioamide is sourced from PubChem (CID 75486748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).