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

C8H18BNO2S — CID 20673570

IUPAC[4-(2-hydroxyethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-methylborinic acid
SMILESCB(O)N1C(CCO)CSC1(C)C
InChIInChI=1S/C8H18BNO2S/c1-8(2)10(9(3)12)7(4-5-11)6-13-8/h7,11-12H,4-6H2,1-3H3
InChIKeyJWUBXWHVXYBOSC-UHFFFAOYSA-N
MW203.12 g/mol
LogP0.63
Rot. Bonds3

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

[4-(2-hydroxyethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-methylborinic acid (PubChem CID 20673570) has the molecular formula C8H18BNO2S and a molecular weight of 203.12 g/mol. Its IUPAC name is [4-(2-hydroxyethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-(2-hydroxyethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-methylborinic acid
PubChem CID20673570
Molecular FormulaC8H18BNO2S
Molecular Weight203.12 g/mol
Exact Mass203.12
IUPAC Name[4-(2-hydroxyethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-methylborinic acid
SMILESCB(O)N1C(CCO)CSC1(C)C
InChIInChI=1S/C8H18BNO2S/c1-8(2)10(9(3)12)7(4-5-11)6-13-8/h7,11-12H,4-6H2,1-3H3
InChIKeyJWUBXWHVXYBOSC-UHFFFAOYSA-N
XLogP0.63
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.12
LogP ≤ 50.63
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-(Hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-methylborinic acid
CID 20673574

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-methylborinic acid?
The IUPAC name of [4-(2-hydroxyethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-methylborinic acid (CID 20673570) is [4-(2-hydroxyethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-methylborinic acid.
What is the SMILES notation for [4-(2-hydroxyethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-methylborinic acid?
The canonical SMILES for [4-(2-hydroxyethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-methylborinic acid is CB(O)N1C(CCO)CSC1(C)C.
What is the InChIKey of [4-(2-hydroxyethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-methylborinic acid?
The InChIKey is JWUBXWHVXYBOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18BNO2S/c1-8(2)10(9(3)12)7(4-5-11)6-13-8/h7,11-12H,4-6H2,1-3H3.
What are the key properties of [4-(2-hydroxyethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-methylborinic acid?
[4-(2-hydroxyethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-methylborinic acid has a molecular weight of 203.12 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]-methylborinic acid is sourced from PubChem (CID 20673570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).