CID 163589522

C3H5BINO3S — CID 163589522

IUPAC—
SMILES[B]C(NS(=O)(=O)I)C(C)=O
InChIInChI=1S/C3H5BINO3S/c1-2(7)3(4)6-10(5,8)9/h3,6H,1H3
InChIKeyFKHPWVITAQVCBJ-UHFFFAOYSA-N
MW272.86 g/mol
LogP-0.66
Rot. Bonds3

About CID 163589522

CID 163589522 (PubChem CID 163589522) has the molecular formula C3H5BINO3S and a molecular weight of 272.86 g/mol.

Molecular Properties

Compound NameCID 163589522
PubChem CID163589522
Molecular FormulaC3H5BINO3S
Molecular Weight272.86 g/mol
Exact Mass272.91
IUPAC Name—
SMILES[B]C(NS(=O)(=O)I)C(C)=O
InChIInChI=1S/C3H5BINO3S/c1-2(7)3(4)6-10(5,8)9/h3,6H,1H3
InChIKeyFKHPWVITAQVCBJ-UHFFFAOYSA-N
XLogP-0.66
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.86
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163589522?
The IUPAC name of CID 163589522 (CID 163589522) is not available.
What is the SMILES notation for CID 163589522?
The canonical SMILES for CID 163589522 is [B]C(NS(=O)(=O)I)C(C)=O.
What is the InChIKey of CID 163589522?
The InChIKey is FKHPWVITAQVCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5BINO3S/c1-2(7)3(4)6-10(5,8)9/h3,6H,1H3.
What are the key properties of CID 163589522?
CID 163589522 has a molecular weight of 272.86 g/mol, XLogP of -0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163589522 is sourced from PubChem (CID 163589522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).