3-amino-2-(3-boronopropyl)thiolane-3-carboxylic acid

C8H16BNO4S — CID 67512886

IUPAC3-amino-2-(3-boronopropyl)thiolane-3-carboxylic acid
SMILESNC1(C(=O)O)CCSC1CCCB(O)O
InChIInChI=1S/C8H16BNO4S/c10-8(7(11)12)3-5-15-6(8)2-1-4-9(13)14/h6,13-14H,1-5,10H2,(H,11,12)
InChIKeyHXRXQLHBLUTUOJ-UHFFFAOYSA-N
MW233.10 g/mol
LogP-0.47
Rot. Bonds5

About 3-amino-2-(3-boronopropyl)thiolane-3-carboxylic acid

3-amino-2-(3-boronopropyl)thiolane-3-carboxylic acid (PubChem CID 67512886) has the molecular formula C8H16BNO4S and a molecular weight of 233.10 g/mol. Its IUPAC name is 3-amino-2-(3-boronopropyl)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-2-(3-boronopropyl)thiolane-3-carboxylic acid
PubChem CID67512886
Molecular FormulaC8H16BNO4S
Molecular Weight233.10 g/mol
Exact Mass233.09
IUPAC Name3-amino-2-(3-boronopropyl)thiolane-3-carboxylic acid
SMILESNC1(C(=O)O)CCSC1CCCB(O)O
InChIInChI=1S/C8H16BNO4S/c10-8(7(11)12)3-5-15-6(8)2-1-4-9(13)14/h6,13-14H,1-5,10H2,(H,11,12)
InChIKeyHXRXQLHBLUTUOJ-UHFFFAOYSA-N
XLogP-0.47
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 3-amino-2-(3-boronopropyl)thiolane-3-carboxylic acid?
The IUPAC name of 3-amino-2-(3-boronopropyl)thiolane-3-carboxylic acid (CID 67512886) is 3-amino-2-(3-boronopropyl)thiolane-3-carboxylic acid.
What is the SMILES notation for 3-amino-2-(3-boronopropyl)thiolane-3-carboxylic acid?
The canonical SMILES for 3-amino-2-(3-boronopropyl)thiolane-3-carboxylic acid is NC1(C(=O)O)CCSC1CCCB(O)O.
What is the InChIKey of 3-amino-2-(3-boronopropyl)thiolane-3-carboxylic acid?
The InChIKey is HXRXQLHBLUTUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BNO4S/c10-8(7(11)12)3-5-15-6(8)2-1-4-9(13)14/h6,13-14H,1-5,10H2,(H,11,12).
What are the key properties of 3-amino-2-(3-boronopropyl)thiolane-3-carboxylic acid?
3-amino-2-(3-boronopropyl)thiolane-3-carboxylic acid has a molecular weight of 233.10 g/mol, XLogP of -0.47, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-boronopropyl)thiolane-3-carboxylic acid is sourced from PubChem (CID 67512886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).