CID 159808354

C12H12BF2O2S — CID 159808354

IUPAC—
SMILESCC(=O)C1C(=O)c2ccccc2SC1C.F[B]F
InChIInChI=1S/C12H12O2S.BF2/c1-7(13)11-8(2)15-10-6-4-3-5-9(10)12(11)14;2-1-3/h3-6,8,11H,1-2H3;
InChIKeyNKRQBQCFGWIQLB-UHFFFAOYSA-N
MW269.10 g/mol
LogP3.03
Rot. Bonds1

About CID 159808354

CID 159808354 (PubChem CID 159808354) has the molecular formula C12H12BF2O2S and a molecular weight of 269.10 g/mol.

Molecular Properties

Compound NameCID 159808354
PubChem CID159808354
Molecular FormulaC12H12BF2O2S
Molecular Weight269.10 g/mol
Exact Mass269.06
IUPAC Name—
SMILESCC(=O)C1C(=O)c2ccccc2SC1C.F[B]F
InChIInChI=1S/C12H12O2S.BF2/c1-7(13)11-8(2)15-10-6-4-3-5-9(10)12(11)14;2-1-3/h3-6,8,11H,1-2H3;
InChIKeyNKRQBQCFGWIQLB-UHFFFAOYSA-N
XLogP3.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159808354?
The IUPAC name of CID 159808354 (CID 159808354) is not available.
What is the SMILES notation for CID 159808354?
The canonical SMILES for CID 159808354 is CC(=O)C1C(=O)c2ccccc2SC1C.F[B]F.
What is the InChIKey of CID 159808354?
The InChIKey is NKRQBQCFGWIQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S.BF2/c1-7(13)11-8(2)15-10-6-4-3-5-9(10)12(11)14;2-1-3/h3-6,8,11H,1-2H3;.
What are the key properties of CID 159808354?
CID 159808354 has a molecular weight of 269.10 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159808354 is sourced from PubChem (CID 159808354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).