CID 89131625

C10H17BNO4S — CID 89131625

IUPAC—
SMILESCC(C)(C)OC(=O)N1CC[C@H]([B]SO)[C@H]1C=O
InChIInChI=1S/C10H17BNO4S/c1-10(2,3)16-9(14)12-5-4-7(11-17-15)8(12)6-13/h6-8,15H,4-5H2,1-3H3/t7-,8+/m0/s1
InChIKeyLHRHWRKBCIQCQV-JGVFFNPUSA-N
MW258.13 g/mol
LogP1.81
Rot. Bonds3

About CID 89131625

CID 89131625 (PubChem CID 89131625) has the molecular formula C10H17BNO4S and a molecular weight of 258.13 g/mol.

Molecular Properties

Compound NameCID 89131625
PubChem CID89131625
Molecular FormulaC10H17BNO4S
Molecular Weight258.13 g/mol
Exact Mass258.10
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CC[C@H]([B]SO)[C@H]1C=O
InChIInChI=1S/C10H17BNO4S/c1-10(2,3)16-9(14)12-5-4-7(11-17-15)8(12)6-13/h6-8,15H,4-5H2,1-3H3/t7-,8+/m0/s1
InChIKeyLHRHWRKBCIQCQV-JGVFFNPUSA-N
XLogP1.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.13
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89131625?
The IUPAC name of CID 89131625 (CID 89131625) is not available.
What is the SMILES notation for CID 89131625?
The canonical SMILES for CID 89131625 is CC(C)(C)OC(=O)N1CC[C@H]([B]SO)[C@H]1C=O.
What is the InChIKey of CID 89131625?
The InChIKey is LHRHWRKBCIQCQV-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H17BNO4S/c1-10(2,3)16-9(14)12-5-4-7(11-17-15)8(12)6-13/h6-8,15H,4-5H2,1-3H3/t7-,8+/m0/s1.
What are the key properties of CID 89131625?
CID 89131625 has a molecular weight of 258.13 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89131625 is sourced from PubChem (CID 89131625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).