[4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-methylborinic acid

C7H16BNO2S — CID 20673574

IUPAC[4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-methylborinic acid
SMILESCB(O)N1C(CO)CSC1(C)C
InChIInChI=1S/C7H16BNO2S/c1-7(2)9(8(3)11)6(4-10)5-12-7/h6,10-11H,4-5H2,1-3H3
InChIKeyWIUNECQORCOOBI-UHFFFAOYSA-N
MW189.09 g/mol
LogP0.24
Rot. Bonds2

About [4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-methylborinic acid

[4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-methylborinic acid (PubChem CID 20673574) has the molecular formula C7H16BNO2S and a molecular weight of 189.09 g/mol. Its IUPAC name is [4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-methylborinic acid
PubChem CID20673574
Molecular FormulaC7H16BNO2S
Molecular Weight189.09 g/mol
Exact Mass189.10
IUPAC Name[4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-methylborinic acid
SMILESCB(O)N1C(CO)CSC1(C)C
InChIInChI=1S/C7H16BNO2S/c1-7(2)9(8(3)11)6(4-10)5-12-7/h6,10-11H,4-5H2,1-3H3
InChIKeyWIUNECQORCOOBI-UHFFFAOYSA-N
XLogP0.24
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.09
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-Hydroxyethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-methylborinic acid
CID 20673570
(2,2,3-Trimethyl-1,3-thiazolidin-4-yl)methanol
CID 20699078

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-methylborinic acid?
The IUPAC name of [4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-methylborinic acid (CID 20673574) is [4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-methylborinic acid.
What is the SMILES notation for [4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-methylborinic acid?
The canonical SMILES for [4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-methylborinic acid is CB(O)N1C(CO)CSC1(C)C.
What is the InChIKey of [4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-methylborinic acid?
The InChIKey is WIUNECQORCOOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16BNO2S/c1-7(2)9(8(3)11)6(4-10)5-12-7/h6,10-11H,4-5H2,1-3H3.
What are the key properties of [4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-methylborinic acid?
[4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-methylborinic acid has a molecular weight of 189.09 g/mol, XLogP of 0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-methylborinic acid is sourced from PubChem (CID 20673574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).