CID 169149670

C11H16BNO3S — CID 169149670

IUPAC—
SMILES[B]C(N)(O)Cc1cc(OC)c(SC)c(OC)c1
InChIInChI=1S/C11H16BNO3S/c1-15-8-4-7(6-11(12,13)14)5-9(16-2)10(8)17-3/h4-5,14H,6,13H2,1-3H3
InChIKeyYCMLWMMSDBMPSS-UHFFFAOYSA-N
MW253.13 g/mol
LogP0.74
Rot. Bonds5

About CID 169149670

CID 169149670 (PubChem CID 169149670) has the molecular formula C11H16BNO3S and a molecular weight of 253.13 g/mol.

Molecular Properties

Compound NameCID 169149670
PubChem CID169149670
Molecular FormulaC11H16BNO3S
Molecular Weight253.13 g/mol
Exact Mass253.09
IUPAC Name—
SMILES[B]C(N)(O)Cc1cc(OC)c(SC)c(OC)c1
InChIInChI=1S/C11H16BNO3S/c1-15-8-4-7(6-11(12,13)14)5-9(16-2)10(8)17-3/h4-5,14H,6,13H2,1-3H3
InChIKeyYCMLWMMSDBMPSS-UHFFFAOYSA-N
XLogP0.74
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.13
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 169149670?
The IUPAC name of CID 169149670 (CID 169149670) is not available.
What is the SMILES notation for CID 169149670?
The canonical SMILES for CID 169149670 is [B]C(N)(O)Cc1cc(OC)c(SC)c(OC)c1.
What is the InChIKey of CID 169149670?
The InChIKey is YCMLWMMSDBMPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BNO3S/c1-15-8-4-7(6-11(12,13)14)5-9(16-2)10(8)17-3/h4-5,14H,6,13H2,1-3H3.
What are the key properties of CID 169149670?
CID 169149670 has a molecular weight of 253.13 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169149670 is sourced from PubChem (CID 169149670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).