4-sulfanylidene-1-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

C9H9F3N2OS — CID 121205415

IUPAC4-sulfanylidene-1-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1[nH]c(=S)c2c(n1CC(F)(F)F)CCC2
InChIInChI=1S/C9H9F3N2OS/c10-9(11,12)4-14-6-3-1-2-5(6)7(16)13-8(14)15/h1-4H2,(H,13,15,16)
InChIKeyKUXYMTRUDVVXEK-UHFFFAOYSA-N
MW250.24 g/mol
LogP1.96
Rot. Bonds1

About 4-sulfanylidene-1-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

4-sulfanylidene-1-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 121205415) has the molecular formula C9H9F3N2OS and a molecular weight of 250.24 g/mol. Its IUPAC name is 4-sulfanylidene-1-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name4-sulfanylidene-1-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID121205415
Molecular FormulaC9H9F3N2OS
Molecular Weight250.24 g/mol
Exact Mass250.04
IUPAC Name4-sulfanylidene-1-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1[nH]c(=S)c2c(n1CC(F)(F)F)CCC2
InChIInChI=1S/C9H9F3N2OS/c10-9(11,12)4-14-6-3-1-2-5(6)7(16)13-8(14)15/h1-4H2,(H,13,15,16)
InChIKeyKUXYMTRUDVVXEK-UHFFFAOYSA-N
XLogP1.96
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-sulfanylidene-1-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 4-sulfanylidene-1-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 121205415) is 4-sulfanylidene-1-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 4-sulfanylidene-1-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 4-sulfanylidene-1-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is O=c1[nH]c(=S)c2c(n1CC(F)(F)F)CCC2.
What is the InChIKey of 4-sulfanylidene-1-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is KUXYMTRUDVVXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2OS/c10-9(11,12)4-14-6-3-1-2-5(6)7(16)13-8(14)15/h1-4H2,(H,13,15,16).
What are the key properties of 4-sulfanylidene-1-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
4-sulfanylidene-1-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 250.24 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylidene-1-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 121205415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).