CID 169149318

C11H16BNO5S — CID 169149318

IUPAC—
SMILES[B]C(O)(c1cc(OC)c(SC)cc1OC)C(N)(O)O
InChIInChI=1S/C11H16BNO5S/c1-17-7-5-9(19-3)8(18-2)4-6(7)10(12,14)11(13,15)16/h4-5,14-16H,13H2,1-3H3
InChIKeyNPHWXKPIVALQMG-UHFFFAOYSA-N
MW285.13 g/mol
LogP-0.66
Rot. Bonds5

About CID 169149318

CID 169149318 (PubChem CID 169149318) has the molecular formula C11H16BNO5S and a molecular weight of 285.13 g/mol.

Molecular Properties

Compound NameCID 169149318
PubChem CID169149318
Molecular FormulaC11H16BNO5S
Molecular Weight285.13 g/mol
Exact Mass285.08
IUPAC Name—
SMILES[B]C(O)(c1cc(OC)c(SC)cc1OC)C(N)(O)O
InChIInChI=1S/C11H16BNO5S/c1-17-7-5-9(19-3)8(18-2)4-6(7)10(12,14)11(13,15)16/h4-5,14-16H,13H2,1-3H3
InChIKeyNPHWXKPIVALQMG-UHFFFAOYSA-N
XLogP-0.66
TPSA105.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.13
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 169149318?
The IUPAC name of CID 169149318 (CID 169149318) is not available.
What is the SMILES notation for CID 169149318?
The canonical SMILES for CID 169149318 is [B]C(O)(c1cc(OC)c(SC)cc1OC)C(N)(O)O.
What is the InChIKey of CID 169149318?
The InChIKey is NPHWXKPIVALQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BNO5S/c1-17-7-5-9(19-3)8(18-2)4-6(7)10(12,14)11(13,15)16/h4-5,14-16H,13H2,1-3H3.
What are the key properties of CID 169149318?
CID 169149318 has a molecular weight of 285.13 g/mol, XLogP of -0.66, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169149318 is sourced from PubChem (CID 169149318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).