1-ethylsulfanyl-2-[2-(trifluoromethoxy)phenyl]-7H-purin-6-one

C14H11F3N4O2S — CID 87839378

IUPAC1-ethylsulfanyl-2-[2-(trifluoromethoxy)phenyl]-7H-purin-6-one
SMILESCCSn1c(-c2ccccc2OC(F)(F)F)nc2nc[nH]c2c1=O
InChIInChI=1S/C14H11F3N4O2S/c1-2-24-21-12(20-11-10(13(21)22)18-7-19-11)8-5-3-4-6-9(8)23-14(15,16)17/h3-7H,2H2,1H3,(H,18,19)
InChIKeyJPJVFQUZTUQRQF-UHFFFAOYSA-N
MW356.33 g/mol
LogP3.20
Rot. Bonds4

About 1-ethylsulfanyl-2-[2-(trifluoromethoxy)phenyl]-7H-purin-6-one

1-ethylsulfanyl-2-[2-(trifluoromethoxy)phenyl]-7H-purin-6-one (PubChem CID 87839378) has the molecular formula C14H11F3N4O2S and a molecular weight of 356.33 g/mol. Its IUPAC name is 1-ethylsulfanyl-2-[2-(trifluoromethoxy)phenyl]-7H-purin-6-one.

Molecular Properties

Compound Name1-ethylsulfanyl-2-[2-(trifluoromethoxy)phenyl]-7H-purin-6-one
PubChem CID87839378
Molecular FormulaC14H11F3N4O2S
Molecular Weight356.33 g/mol
Exact Mass356.06
IUPAC Name1-ethylsulfanyl-2-[2-(trifluoromethoxy)phenyl]-7H-purin-6-one
SMILESCCSn1c(-c2ccccc2OC(F)(F)F)nc2nc[nH]c2c1=O
InChIInChI=1S/C14H11F3N4O2S/c1-2-24-21-12(20-11-10(13(21)22)18-7-19-11)8-5-3-4-6-9(8)23-14(15,16)17/h3-7H,2H2,1H3,(H,18,19)
InChIKeyJPJVFQUZTUQRQF-UHFFFAOYSA-N
XLogP3.20
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-2-[2-(trifluoromethoxy)phenyl]-7H-purin-6-one?
The IUPAC name of 1-ethylsulfanyl-2-[2-(trifluoromethoxy)phenyl]-7H-purin-6-one (CID 87839378) is 1-ethylsulfanyl-2-[2-(trifluoromethoxy)phenyl]-7H-purin-6-one.
What is the SMILES notation for 1-ethylsulfanyl-2-[2-(trifluoromethoxy)phenyl]-7H-purin-6-one?
The canonical SMILES for 1-ethylsulfanyl-2-[2-(trifluoromethoxy)phenyl]-7H-purin-6-one is CCSn1c(-c2ccccc2OC(F)(F)F)nc2nc[nH]c2c1=O.
What is the InChIKey of 1-ethylsulfanyl-2-[2-(trifluoromethoxy)phenyl]-7H-purin-6-one?
The InChIKey is JPJVFQUZTUQRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O2S/c1-2-24-21-12(20-11-10(13(21)22)18-7-19-11)8-5-3-4-6-9(8)23-14(15,16)17/h3-7H,2H2,1H3,(H,18,19).
What are the key properties of 1-ethylsulfanyl-2-[2-(trifluoromethoxy)phenyl]-7H-purin-6-one?
1-ethylsulfanyl-2-[2-(trifluoromethoxy)phenyl]-7H-purin-6-one has a molecular weight of 356.33 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-2-[2-(trifluoromethoxy)phenyl]-7H-purin-6-one is sourced from PubChem (CID 87839378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).