CID 167506627

C14H8BF3N2OS2 — CID 167506627

IUPAC—
SMILES[B]c1cnc(-c2nc3cc(SC(F)(F)F)ccc3o2)c(SC)c1
InChIInChI=1S/C14H8BF3N2OS2/c1-22-11-4-7(15)6-19-12(11)13-20-9-5-8(23-14(16,17)18)2-3-10(9)21-13/h2-6H,1H3
InChIKeyMOHFCBBAQFLVAG-UHFFFAOYSA-N
MW352.17 g/mol
LogP4.02
Rot. Bonds3

About CID 167506627

CID 167506627 (PubChem CID 167506627) has the molecular formula C14H8BF3N2OS2 and a molecular weight of 352.17 g/mol.

Molecular Properties

Compound NameCID 167506627
PubChem CID167506627
Molecular FormulaC14H8BF3N2OS2
Molecular Weight352.17 g/mol
Exact Mass352.01
IUPAC Name—
SMILES[B]c1cnc(-c2nc3cc(SC(F)(F)F)ccc3o2)c(SC)c1
InChIInChI=1S/C14H8BF3N2OS2/c1-22-11-4-7(15)6-19-12(11)13-20-9-5-8(23-14(16,17)18)2-3-10(9)21-13/h2-6H,1H3
InChIKeyMOHFCBBAQFLVAG-UHFFFAOYSA-N
XLogP4.02
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.17
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 167506627?
The IUPAC name of CID 167506627 (CID 167506627) is not available.
What is the SMILES notation for CID 167506627?
The canonical SMILES for CID 167506627 is [B]c1cnc(-c2nc3cc(SC(F)(F)F)ccc3o2)c(SC)c1.
What is the InChIKey of CID 167506627?
The InChIKey is MOHFCBBAQFLVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BF3N2OS2/c1-22-11-4-7(15)6-19-12(11)13-20-9-5-8(23-14(16,17)18)2-3-10(9)21-13/h2-6H,1H3.
What are the key properties of CID 167506627?
CID 167506627 has a molecular weight of 352.17 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167506627 is sourced from PubChem (CID 167506627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).