1-[4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]phenyl]-1,3-diazinane-2,4-dione

C16H13F5N2O3S — CID 162507471

IUPAC1-[4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]phenyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2ccc(Oc3ccc(S(F)(F)(F)(F)F)cc3)cc2)C(=O)N1
InChIInChI=1S/C16H13F5N2O3S/c17-27(18,19,20,21)14-7-5-13(6-8-14)26-12-3-1-11(2-4-12)23-10-9-15(24)22-16(23)25/h1-8H,9-10H2,(H,22,24,25)
InChIKeyIKEYDWLOLBDNJB-UHFFFAOYSA-N
MW408.35 g/mol
LogP5.58
Rot. Bonds4

About 1-[4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]phenyl]-1,3-diazinane-2,4-dione

1-[4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 162507471) has the molecular formula C16H13F5N2O3S and a molecular weight of 408.35 g/mol. Its IUPAC name is 1-[4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]phenyl]-1,3-diazinane-2,4-dione
PubChem CID162507471
Molecular FormulaC16H13F5N2O3S
Molecular Weight408.35 g/mol
Exact Mass408.06
IUPAC Name1-[4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]phenyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2ccc(Oc3ccc(S(F)(F)(F)(F)F)cc3)cc2)C(=O)N1
InChIInChI=1S/C16H13F5N2O3S/c17-27(18,19,20,21)14-7-5-13(6-8-14)26-12-3-1-11(2-4-12)23-10-9-15(24)22-16(23)25/h1-8H,9-10H2,(H,22,24,25)
InChIKeyIKEYDWLOLBDNJB-UHFFFAOYSA-N
XLogP5.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.35
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]phenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]phenyl]-1,3-diazinane-2,4-dione (CID 162507471) is 1-[4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]phenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]phenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]phenyl]-1,3-diazinane-2,4-dione is O=C1CCN(c2ccc(Oc3ccc(S(F)(F)(F)(F)F)cc3)cc2)C(=O)N1.
What is the InChIKey of 1-[4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]phenyl]-1,3-diazinane-2,4-dione?
The InChIKey is IKEYDWLOLBDNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F5N2O3S/c17-27(18,19,20,21)14-7-5-13(6-8-14)26-12-3-1-11(2-4-12)23-10-9-15(24)22-16(23)25/h1-8H,9-10H2,(H,22,24,25).
What are the key properties of 1-[4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]phenyl]-1,3-diazinane-2,4-dione?
1-[4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 408.35 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(pentafluoro-λ6-sulfanyl)phenoxy]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 162507471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).