CID 169149573

C11H13B2NO2S — CID 169149573

IUPAC—
SMILES[B]C1([B])Oc2cc(CC(C)N)c(OC)cc2S1
InChIInChI=1S/C11H13B2NO2S/c1-6(14)3-7-4-9-10(5-8(7)15-2)17-11(12,13)16-9/h4-6H,3,14H2,1-2H3
InChIKeyXGCHVSNMQUVGHN-UHFFFAOYSA-N
MW244.92 g/mol
LogP1.02
Rot. Bonds3

About CID 169149573

CID 169149573 (PubChem CID 169149573) has the molecular formula C11H13B2NO2S and a molecular weight of 244.92 g/mol.

Molecular Properties

Compound NameCID 169149573
PubChem CID169149573
Molecular FormulaC11H13B2NO2S
Molecular Weight244.92 g/mol
Exact Mass245.09
IUPAC Name—
SMILES[B]C1([B])Oc2cc(CC(C)N)c(OC)cc2S1
InChIInChI=1S/C11H13B2NO2S/c1-6(14)3-7-4-9-10(5-8(7)15-2)17-11(12,13)16-9/h4-6H,3,14H2,1-2H3
InChIKeyXGCHVSNMQUVGHN-UHFFFAOYSA-N
XLogP1.02
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.92
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 169149573?
The IUPAC name of CID 169149573 (CID 169149573) is not available.
What is the SMILES notation for CID 169149573?
The canonical SMILES for CID 169149573 is [B]C1([B])Oc2cc(CC(C)N)c(OC)cc2S1.
What is the InChIKey of CID 169149573?
The InChIKey is XGCHVSNMQUVGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13B2NO2S/c1-6(14)3-7-4-9-10(5-8(7)15-2)17-11(12,13)16-9/h4-6H,3,14H2,1-2H3.
What are the key properties of CID 169149573?
CID 169149573 has a molecular weight of 244.92 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169149573 is sourced from PubChem (CID 169149573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).