2-(2,2,2-trifluoroethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C10H11F3N2OS — CID 142062396

IUPAC2-(2,2,2-trifluoroethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCC(F)(F)F)nc2c1CCCC2
InChIInChI=1S/C10H11F3N2OS/c11-10(12,13)5-17-9-14-7-4-2-1-3-6(7)8(16)15-9/h1-5H2,(H,14,15,16)
InChIKeyDWFJGFVEVVIQDL-UHFFFAOYSA-N
MW264.27 g/mol
LogP2.30
Rot. Bonds2

About 2-(2,2,2-trifluoroethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one

2-(2,2,2-trifluoroethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 142062396) has the molecular formula C10H11F3N2OS and a molecular weight of 264.27 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID142062396
Molecular FormulaC10H11F3N2OS
Molecular Weight264.27 g/mol
Exact Mass264.05
IUPAC Name2-(2,2,2-trifluoroethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCC(F)(F)F)nc2c1CCCC2
InChIInChI=1S/C10H11F3N2OS/c11-10(12,13)5-17-9-14-7-4-2-1-3-6(7)8(16)15-9/h1-5H2,(H,14,15,16)
InChIKeyDWFJGFVEVVIQDL-UHFFFAOYSA-N
XLogP2.30
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-(2,2,2-trifluoroethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 142062396) is 2-(2,2,2-trifluoroethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-(2,2,2-trifluoroethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-(2,2,2-trifluoroethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is O=c1[nH]c(SCC(F)(F)F)nc2c1CCCC2.
What is the InChIKey of 2-(2,2,2-trifluoroethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is DWFJGFVEVVIQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2OS/c11-10(12,13)5-17-9-14-7-4-2-1-3-6(7)8(16)15-9/h1-5H2,(H,14,15,16).
What are the key properties of 2-(2,2,2-trifluoroethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-(2,2,2-trifluoroethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 264.27 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 142062396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).