2-sulfanylidene-5-(trifluoromethyl)-1,3-diazinan-4-one

C5H5F3N2OS — CID 13313794

IUPAC2-sulfanylidene-5-(trifluoromethyl)-1,3-diazinan-4-one
SMILESO=C1NC(=S)NCC1C(F)(F)F
InChIInChI=1S/C5H5F3N2OS/c6-5(7,8)2-1-9-4(12)10-3(2)11/h2H,1H2,(H2,9,10,11,12)
InChIKeyVMNPUVKBPHVBMS-UHFFFAOYSA-N
MW198.17 g/mol
LogP0.17
Rot. Bonds

About 2-sulfanylidene-5-(trifluoromethyl)-1,3-diazinan-4-one

2-sulfanylidene-5-(trifluoromethyl)-1,3-diazinan-4-one (PubChem CID 13313794) has the molecular formula C5H5F3N2OS and a molecular weight of 198.17 g/mol. Its IUPAC name is 2-sulfanylidene-5-(trifluoromethyl)-1,3-diazinan-4-one.

Molecular Properties

Compound Name2-sulfanylidene-5-(trifluoromethyl)-1,3-diazinan-4-one
PubChem CID13313794
Molecular FormulaC5H5F3N2OS
Molecular Weight198.17 g/mol
Exact Mass198.01
IUPAC Name2-sulfanylidene-5-(trifluoromethyl)-1,3-diazinan-4-one
SMILESO=C1NC(=S)NCC1C(F)(F)F
InChIInChI=1S/C5H5F3N2OS/c6-5(7,8)2-1-9-4(12)10-3(2)11/h2H,1H2,(H2,9,10,11,12)
InChIKeyVMNPUVKBPHVBMS-UHFFFAOYSA-N
XLogP0.17
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-5-(trifluoromethyl)-1,3-diazinan-4-one?
The IUPAC name of 2-sulfanylidene-5-(trifluoromethyl)-1,3-diazinan-4-one (CID 13313794) is 2-sulfanylidene-5-(trifluoromethyl)-1,3-diazinan-4-one.
What is the SMILES notation for 2-sulfanylidene-5-(trifluoromethyl)-1,3-diazinan-4-one?
The canonical SMILES for 2-sulfanylidene-5-(trifluoromethyl)-1,3-diazinan-4-one is O=C1NC(=S)NCC1C(F)(F)F.
What is the InChIKey of 2-sulfanylidene-5-(trifluoromethyl)-1,3-diazinan-4-one?
The InChIKey is VMNPUVKBPHVBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N2OS/c6-5(7,8)2-1-9-4(12)10-3(2)11/h2H,1H2,(H2,9,10,11,12).
What are the key properties of 2-sulfanylidene-5-(trifluoromethyl)-1,3-diazinan-4-one?
2-sulfanylidene-5-(trifluoromethyl)-1,3-diazinan-4-one has a molecular weight of 198.17 g/mol, XLogP of 0.17, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-5-(trifluoromethyl)-1,3-diazinan-4-one is sourced from PubChem (CID 13313794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).