CID 162614832

C13H15F3N3O3S+ — CID 162614832

IUPAC—
SMILESCC[S+](=O)(O)c1cc(/N=C/C=C(N)C(F)(F)F)cnc1C(C)=O
InChIInChI=1S/C13H14F3N3O3S/c1-3-23(21,22)10-6-9(7-19-12(10)8(2)20)18-5-4-11(17)13(14,15)16/h4-7H,3H2,1-2H3,(H2-,17,18,20,21,22)/p+1
InChIKeyYFGCUSZSQGUEGT-UHFFFAOYSA-O
MW350.34 g/mol
LogP2.74
Rot. Bonds5

About CID 162614832

CID 162614832 (PubChem CID 162614832) has the molecular formula C13H15F3N3O3S+ and a molecular weight of 350.34 g/mol.

Molecular Properties

Compound NameCID 162614832
PubChem CID162614832
Molecular FormulaC13H15F3N3O3S+
Molecular Weight350.34 g/mol
Exact Mass350.08
IUPAC Name—
SMILESCC[S+](=O)(O)c1cc(/N=C/C=C(N)C(F)(F)F)cnc1C(C)=O
InChIInChI=1S/C13H14F3N3O3S/c1-3-23(21,22)10-6-9(7-19-12(10)8(2)20)18-5-4-11(17)13(14,15)16/h4-7H,3H2,1-2H3,(H2-,17,18,20,21,22)/p+1
InChIKeyYFGCUSZSQGUEGT-UHFFFAOYSA-O
XLogP2.74
TPSA105.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162614832?
The IUPAC name of CID 162614832 (CID 162614832) is not available.
What is the SMILES notation for CID 162614832?
The canonical SMILES for CID 162614832 is CC[S+](=O)(O)c1cc(/N=C/C=C(N)C(F)(F)F)cnc1C(C)=O.
What is the InChIKey of CID 162614832?
The InChIKey is YFGCUSZSQGUEGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14F3N3O3S/c1-3-23(21,22)10-6-9(7-19-12(10)8(2)20)18-5-4-11(17)13(14,15)16/h4-7H,3H2,1-2H3,(H2-,17,18,20,21,22)/p+1.
What are the key properties of CID 162614832?
CID 162614832 has a molecular weight of 350.34 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162614832 is sourced from PubChem (CID 162614832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).