CID 88919363

C8H12BNO4S — CID 88919363

IUPAC—
SMILES[B]C(CO)SCCC(=O)N1CCOC1=O
InChIInChI=1S/C8H12BNO4S/c9-6(5-11)15-4-1-7(12)10-2-3-14-8(10)13/h6,11H,1-5H2
InChIKeySXRBCQWDJCHGEO-UHFFFAOYSA-N
MW229.07 g/mol
LogP-0.42
Rot. Bonds5

About CID 88919363

CID 88919363 (PubChem CID 88919363) has the molecular formula C8H12BNO4S and a molecular weight of 229.07 g/mol.

Molecular Properties

Compound NameCID 88919363
PubChem CID88919363
Molecular FormulaC8H12BNO4S
Molecular Weight229.07 g/mol
Exact Mass229.06
IUPAC Name—
SMILES[B]C(CO)SCCC(=O)N1CCOC1=O
InChIInChI=1S/C8H12BNO4S/c9-6(5-11)15-4-1-7(12)10-2-3-14-8(10)13/h6,11H,1-5H2
InChIKeySXRBCQWDJCHGEO-UHFFFAOYSA-N
XLogP-0.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
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 CID 88919363?
The IUPAC name of CID 88919363 (CID 88919363) is not available.
What is the SMILES notation for CID 88919363?
The canonical SMILES for CID 88919363 is [B]C(CO)SCCC(=O)N1CCOC1=O.
What is the InChIKey of CID 88919363?
The InChIKey is SXRBCQWDJCHGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BNO4S/c9-6(5-11)15-4-1-7(12)10-2-3-14-8(10)13/h6,11H,1-5H2.
What are the key properties of CID 88919363?
CID 88919363 has a molecular weight of 229.07 g/mol, XLogP of -0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88919363 is sourced from PubChem (CID 88919363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).