CID 58054398

C4H10BNO2S — CID 58054398

IUPAC—
SMILES[B]S(=O)(=O)NCC(C)C
InChIInChI=1S/C4H10BNO2S/c1-4(2)3-6-9(5,7)8/h4,6H,3H2,1-2H3
InChIKeyXWLOEBPHIQKEHK-UHFFFAOYSA-N
MW147.01 g/mol
LogP-0.35
Rot. Bonds3

About CID 58054398

CID 58054398 (PubChem CID 58054398) has the molecular formula C4H10BNO2S and a molecular weight of 147.01 g/mol.

Molecular Properties

Compound NameCID 58054398
PubChem CID58054398
Molecular FormulaC4H10BNO2S
Molecular Weight147.01 g/mol
Exact Mass147.05
IUPAC Name—
SMILES[B]S(=O)(=O)NCC(C)C
InChIInChI=1S/C4H10BNO2S/c1-4(2)3-6-9(5,7)8/h4,6H,3H2,1-2H3
InChIKeyXWLOEBPHIQKEHK-UHFFFAOYSA-N
XLogP-0.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.01
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 58054398?
The IUPAC name of CID 58054398 (CID 58054398) is not available.
What is the SMILES notation for CID 58054398?
The canonical SMILES for CID 58054398 is [B]S(=O)(=O)NCC(C)C.
What is the InChIKey of CID 58054398?
The InChIKey is XWLOEBPHIQKEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10BNO2S/c1-4(2)3-6-9(5,7)8/h4,6H,3H2,1-2H3.
What are the key properties of CID 58054398?
CID 58054398 has a molecular weight of 147.01 g/mol, XLogP of -0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58054398 is sourced from PubChem (CID 58054398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).