CID 166116491

C10H13B2FN2O5S — CID 166116491

IUPAC—
SMILES[B]C1OC(n2cc(F)c(=O)[nH]c2=S)C(C)(O)C1O.[B]CO
InChIInChI=1S/C9H10BFN2O4S.CH3BO/c1-9(16)4(14)5(10)17-7(9)13-2-3(11)6(15)12-8(13)18;2-1-3/h2,4-5,7,14,16H,1H3,(H,12,15,18);3H,1H2
InChIKeyASQAVPOXRSRONX-UHFFFAOYSA-N
MW313.91 g/mol
LogP-1.72
Rot. Bonds1

About CID 166116491

CID 166116491 (PubChem CID 166116491) has the molecular formula C10H13B2FN2O5S and a molecular weight of 313.91 g/mol.

Molecular Properties

Compound NameCID 166116491
PubChem CID166116491
Molecular FormulaC10H13B2FN2O5S
Molecular Weight313.91 g/mol
Exact Mass314.07
IUPAC Name—
SMILES[B]C1OC(n2cc(F)c(=O)[nH]c2=S)C(C)(O)C1O.[B]CO
InChIInChI=1S/C9H10BFN2O4S.CH3BO/c1-9(16)4(14)5(10)17-7(9)13-2-3(11)6(15)12-8(13)18;2-1-3/h2,4-5,7,14,16H,1H3,(H,12,15,18);3H,1H2
InChIKeyASQAVPOXRSRONX-UHFFFAOYSA-N
XLogP-1.72
TPSA107.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.91
LogP ≤ 5-1.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 166116491?
The IUPAC name of CID 166116491 (CID 166116491) is not available.
What is the SMILES notation for CID 166116491?
The canonical SMILES for CID 166116491 is [B]C1OC(n2cc(F)c(=O)[nH]c2=S)C(C)(O)C1O.[B]CO.
What is the InChIKey of CID 166116491?
The InChIKey is ASQAVPOXRSRONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BFN2O4S.CH3BO/c1-9(16)4(14)5(10)17-7(9)13-2-3(11)6(15)12-8(13)18;2-1-3/h2,4-5,7,14,16H,1H3,(H,12,15,18);3H,1H2.
What are the key properties of CID 166116491?
CID 166116491 has a molecular weight of 313.91 g/mol, XLogP of -1.72, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166116491 is sourced from PubChem (CID 166116491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).