N-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetamide;ethane;methanethiol

C15H26BNO5S2 — CID 153332206

IUPACN-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetamide;ethane;methanethiol
SMILESCC.CC(=O)NS(=O)(=O)c1ccc(B2OCC(C)(C)O2)cc1.CS
InChIInChI=1S/C12H16BNO5S.C2H6.CH4S/c1-9(15)14-20(16,17)11-6-4-10(5-7-11)13-18-8-12(2,3)19-13;2*1-2/h4-7H,8H2,1-3H3,(H,14,15);1-2H3;2H,1H3
InChIKeyAAVXLVUZNOEEKL-UHFFFAOYSA-N
MW375.32 g/mol
LogP1.60
Rot. Bonds3

About N-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetamide;ethane;methanethiol

N-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetamide;ethane;methanethiol (PubChem CID 153332206) has the molecular formula C15H26BNO5S2 and a molecular weight of 375.32 g/mol. Its IUPAC name is N-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetamide;ethane;methanethiol.

Molecular Properties

Compound NameN-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetamide;ethane;methanethiol
PubChem CID153332206
Molecular FormulaC15H26BNO5S2
Molecular Weight375.32 g/mol
Exact Mass375.13
IUPAC NameN-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetamide;ethane;methanethiol
SMILESCC.CC(=O)NS(=O)(=O)c1ccc(B2OCC(C)(C)O2)cc1.CS
InChIInChI=1S/C12H16BNO5S.C2H6.CH4S/c1-9(15)14-20(16,17)11-6-4-10(5-7-11)13-18-8-12(2,3)19-13;2*1-2/h4-7H,8H2,1-3H3,(H,14,15);1-2H3;2H,1H3
InChIKeyAAVXLVUZNOEEKL-UHFFFAOYSA-N
XLogP1.60
TPSA81.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.32
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetamide;ethane;methanethiol?
The IUPAC name of N-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetamide;ethane;methanethiol (CID 153332206) is N-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetamide;ethane;methanethiol.
What is the SMILES notation for N-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetamide;ethane;methanethiol?
The canonical SMILES for N-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetamide;ethane;methanethiol is CC.CC(=O)NS(=O)(=O)c1ccc(B2OCC(C)(C)O2)cc1.CS.
What is the InChIKey of N-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetamide;ethane;methanethiol?
The InChIKey is AAVXLVUZNOEEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BNO5S.C2H6.CH4S/c1-9(15)14-20(16,17)11-6-4-10(5-7-11)13-18-8-12(2,3)19-13;2*1-2/h4-7H,8H2,1-3H3,(H,14,15);1-2H3;2H,1H3.
What are the key properties of N-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetamide;ethane;methanethiol?
N-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetamide;ethane;methanethiol has a molecular weight of 375.32 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetamide;ethane;methanethiol is sourced from PubChem (CID 153332206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).