(E)-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylhex-3-en-2-one

C12H13F5OS2 — CID 90336562

IUPAC(E)-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylhex-3-en-2-one
SMILESCC(=O)/C=C/CCSc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C12H13F5OS2/c1-10(18)4-2-3-9-19-11-5-7-12(8-6-11)20(13,14,15,16)17/h2,4-8H,3,9H2,1H3/b4-2+
InChIKeyDMYWZRZOYPJTRX-DUXPYHPUSA-N
MW332.36 g/mol
LogP5.97
Rot. Bonds6

About (E)-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylhex-3-en-2-one

(E)-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylhex-3-en-2-one (PubChem CID 90336562) has the molecular formula C12H13F5OS2 and a molecular weight of 332.36 g/mol. Its IUPAC name is (E)-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylhex-3-en-2-one.

Molecular Properties

Compound Name(E)-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylhex-3-en-2-one
PubChem CID90336562
Molecular FormulaC12H13F5OS2
Molecular Weight332.36 g/mol
Exact Mass332.03
IUPAC Name(E)-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylhex-3-en-2-one
SMILESCC(=O)/C=C/CCSc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C12H13F5OS2/c1-10(18)4-2-3-9-19-11-5-7-12(8-6-11)20(13,14,15,16)17/h2,4-8H,3,9H2,1H3/b4-2+
InChIKeyDMYWZRZOYPJTRX-DUXPYHPUSA-N
XLogP5.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.36
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylhex-3-en-2-one?
The IUPAC name of (E)-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylhex-3-en-2-one (CID 90336562) is (E)-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylhex-3-en-2-one.
What is the SMILES notation for (E)-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylhex-3-en-2-one?
The canonical SMILES for (E)-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylhex-3-en-2-one is CC(=O)/C=C/CCSc1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of (E)-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylhex-3-en-2-one?
The InChIKey is DMYWZRZOYPJTRX-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H13F5OS2/c1-10(18)4-2-3-9-19-11-5-7-12(8-6-11)20(13,14,15,16)17/h2,4-8H,3,9H2,1H3/b4-2+.
What are the key properties of (E)-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylhex-3-en-2-one?
(E)-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylhex-3-en-2-one has a molecular weight of 332.36 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylhex-3-en-2-one is sourced from PubChem (CID 90336562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).