methyl-[2-[(2-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid

C10H18BN3O3S — CID 18713297

IUPACmethyl-[2-[(2-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid
SMILESCB(O)N1CCS(=O)(=O)C(Cn2ccnc2C)C1
InChIInChI=1S/C10H18BN3O3S/c1-9-12-3-4-13(9)7-10-8-14(11(2)15)5-6-18(10,16)17/h3-4,10,15H,5-8H2,1-2H3
InChIKeyUSHOXFZXKHVZHV-UHFFFAOYSA-N
MW271.15 g/mol
LogP-0.60
Rot. Bonds3

About methyl-[2-[(2-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid

methyl-[2-[(2-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid (PubChem CID 18713297) has the molecular formula C10H18BN3O3S and a molecular weight of 271.15 g/mol. Its IUPAC name is methyl-[2-[(2-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid.

Molecular Properties

Compound Namemethyl-[2-[(2-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid
PubChem CID18713297
Molecular FormulaC10H18BN3O3S
Molecular Weight271.15 g/mol
Exact Mass271.12
IUPAC Namemethyl-[2-[(2-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid
SMILESCB(O)N1CCS(=O)(=O)C(Cn2ccnc2C)C1
InChIInChI=1S/C10H18BN3O3S/c1-9-12-3-4-13(9)7-10-8-14(11(2)15)5-6-18(10,16)17/h3-4,10,15H,5-8H2,1-2H3
InChIKeyUSHOXFZXKHVZHV-UHFFFAOYSA-N
XLogP-0.60
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl-[2-[(2-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid?
The IUPAC name of methyl-[2-[(2-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid (CID 18713297) is methyl-[2-[(2-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid.
What is the SMILES notation for methyl-[2-[(2-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid?
The canonical SMILES for methyl-[2-[(2-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid is CB(O)N1CCS(=O)(=O)C(Cn2ccnc2C)C1.
What is the InChIKey of methyl-[2-[(2-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid?
The InChIKey is USHOXFZXKHVZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BN3O3S/c1-9-12-3-4-13(9)7-10-8-14(11(2)15)5-6-18(10,16)17/h3-4,10,15H,5-8H2,1-2H3.
What are the key properties of methyl-[2-[(2-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid?
methyl-[2-[(2-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid has a molecular weight of 271.15 g/mol, XLogP of -0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-[(2-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinan-4-yl]borinic acid is sourced from PubChem (CID 18713297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).