CID 171527219

C13H22BN2O3S — CID 171527219

IUPAC—
SMILESCOc1ncc([B]OC(C)(C)C(C)(C)O)cc1NSC
InChIInChI=1S/C13H22BN2O3S/c1-12(2,17)13(3,4)19-14-9-7-10(16-20-6)11(18-5)15-8-9/h7-8,16-17H,1-6H3
InChIKeyYFJVHDOWNRYUJA-UHFFFAOYSA-N
MW297.21 g/mol
LogP1.59
Rot. Bonds7

About CID 171527219

CID 171527219 (PubChem CID 171527219) has the molecular formula C13H22BN2O3S and a molecular weight of 297.21 g/mol.

Molecular Properties

Compound NameCID 171527219
PubChem CID171527219
Molecular FormulaC13H22BN2O3S
Molecular Weight297.21 g/mol
Exact Mass297.14
IUPAC Name—
SMILESCOc1ncc([B]OC(C)(C)C(C)(C)O)cc1NSC
InChIInChI=1S/C13H22BN2O3S/c1-12(2,17)13(3,4)19-14-9-7-10(16-20-6)11(18-5)15-8-9/h7-8,16-17H,1-6H3
InChIKeyYFJVHDOWNRYUJA-UHFFFAOYSA-N
XLogP1.59
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.21
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 171527219?
The IUPAC name of CID 171527219 (CID 171527219) is not available.
What is the SMILES notation for CID 171527219?
The canonical SMILES for CID 171527219 is COc1ncc([B]OC(C)(C)C(C)(C)O)cc1NSC.
What is the InChIKey of CID 171527219?
The InChIKey is YFJVHDOWNRYUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BN2O3S/c1-12(2,17)13(3,4)19-14-9-7-10(16-20-6)11(18-5)15-8-9/h7-8,16-17H,1-6H3.
What are the key properties of CID 171527219?
CID 171527219 has a molecular weight of 297.21 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171527219 is sourced from PubChem (CID 171527219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).