CID 173306226

C12H9F3N2NaOS — CID 173306226

IUPAC—
SMILESCC(O)=C(C#N)C(=S)Nc1ccc(C(F)(F)F)cc1.[Na]
InChIInChI=1S/C12H9F3N2OS.Na/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15;/h2-5,18H,1H3,(H,17,19);
InChIKeyDNARTSCXEOGFSI-UHFFFAOYSA-N
MW309.27 g/mol
LogP3.42
Rot. Bonds2

About CID 173306226

CID 173306226 (PubChem CID 173306226) has the molecular formula C12H9F3N2NaOS and a molecular weight of 309.27 g/mol.

Molecular Properties

Compound NameCID 173306226
PubChem CID173306226
Molecular FormulaC12H9F3N2NaOS
Molecular Weight309.27 g/mol
Exact Mass309.03
IUPAC Name—
SMILESCC(O)=C(C#N)C(=S)Nc1ccc(C(F)(F)F)cc1.[Na]
InChIInChI=1S/C12H9F3N2OS.Na/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15;/h2-5,18H,1H3,(H,17,19);
InChIKeyDNARTSCXEOGFSI-UHFFFAOYSA-N
XLogP3.42
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 173306226?
The IUPAC name of CID 173306226 (CID 173306226) is not available.
What is the SMILES notation for CID 173306226?
The canonical SMILES for CID 173306226 is CC(O)=C(C#N)C(=S)Nc1ccc(C(F)(F)F)cc1.[Na].
What is the InChIKey of CID 173306226?
The InChIKey is DNARTSCXEOGFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2OS.Na/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15;/h2-5,18H,1H3,(H,17,19);.
What are the key properties of CID 173306226?
CID 173306226 has a molecular weight of 309.27 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173306226 is sourced from PubChem (CID 173306226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).