(Z,2E)-5-[chloro(tetrafluoro)-λ6-sulfanyl]-1-phenyl-2-propylidenehex-3-en-1-one

C15H17ClF4OS — CID 146268234

IUPAC(Z,2E)-5-[chloro(tetrafluoro)-λ6-sulfanyl]-1-phenyl-2-propylidenehex-3-en-1-one
SMILESCC/C=C(\C=C/C(C)S(F)(F)(F)(F)Cl)C(=O)c1ccccc1
InChIInChI=1S/C15H17ClF4OS/c1-3-7-13(15(21)14-8-5-4-6-9-14)11-10-12(2)22(16,17,18,19)20/h4-12H,3H2,1-2H3/b11-10-,13-7+
InChIKeySJNKXMALGGHEKV-PCGFSOLGSA-N
MW356.81 g/mol
LogP6.72
Rot. Bonds6

About (Z,2E)-5-[chloro(tetrafluoro)-λ6-sulfanyl]-1-phenyl-2-propylidenehex-3-en-1-one

(Z,2E)-5-[chloro(tetrafluoro)-λ6-sulfanyl]-1-phenyl-2-propylidenehex-3-en-1-one (PubChem CID 146268234) has the molecular formula C15H17ClF4OS and a molecular weight of 356.81 g/mol. Its IUPAC name is (Z,2E)-5-[chloro(tetrafluoro)-λ6-sulfanyl]-1-phenyl-2-propylidenehex-3-en-1-one.

Molecular Properties

Compound Name(Z,2E)-5-[chloro(tetrafluoro)-λ6-sulfanyl]-1-phenyl-2-propylidenehex-3-en-1-one
PubChem CID146268234
Molecular FormulaC15H17ClF4OS
Molecular Weight356.81 g/mol
Exact Mass356.06
IUPAC Name(Z,2E)-5-[chloro(tetrafluoro)-λ6-sulfanyl]-1-phenyl-2-propylidenehex-3-en-1-one
SMILESCC/C=C(\C=C/C(C)S(F)(F)(F)(F)Cl)C(=O)c1ccccc1
InChIInChI=1S/C15H17ClF4OS/c1-3-7-13(15(21)14-8-5-4-6-9-14)11-10-12(2)22(16,17,18,19)20/h4-12H,3H2,1-2H3/b11-10-,13-7+
InChIKeySJNKXMALGGHEKV-PCGFSOLGSA-N
XLogP6.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.81
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,2E)-5-[chloro(tetrafluoro)-λ6-sulfanyl]-1-phenyl-2-propylidenehex-3-en-1-one?
The IUPAC name of (Z,2E)-5-[chloro(tetrafluoro)-λ6-sulfanyl]-1-phenyl-2-propylidenehex-3-en-1-one (CID 146268234) is (Z,2E)-5-[chloro(tetrafluoro)-λ6-sulfanyl]-1-phenyl-2-propylidenehex-3-en-1-one.
What is the SMILES notation for (Z,2E)-5-[chloro(tetrafluoro)-λ6-sulfanyl]-1-phenyl-2-propylidenehex-3-en-1-one?
The canonical SMILES for (Z,2E)-5-[chloro(tetrafluoro)-λ6-sulfanyl]-1-phenyl-2-propylidenehex-3-en-1-one is CC/C=C(\C=C/C(C)S(F)(F)(F)(F)Cl)C(=O)c1ccccc1.
What is the InChIKey of (Z,2E)-5-[chloro(tetrafluoro)-λ6-sulfanyl]-1-phenyl-2-propylidenehex-3-en-1-one?
The InChIKey is SJNKXMALGGHEKV-PCGFSOLGSA-N. The full InChI is InChI=1S/C15H17ClF4OS/c1-3-7-13(15(21)14-8-5-4-6-9-14)11-10-12(2)22(16,17,18,19)20/h4-12H,3H2,1-2H3/b11-10-,13-7+.
What are the key properties of (Z,2E)-5-[chloro(tetrafluoro)-λ6-sulfanyl]-1-phenyl-2-propylidenehex-3-en-1-one?
(Z,2E)-5-[chloro(tetrafluoro)-λ6-sulfanyl]-1-phenyl-2-propylidenehex-3-en-1-one has a molecular weight of 356.81 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-5-[chloro(tetrafluoro)-λ6-sulfanyl]-1-phenyl-2-propylidenehex-3-en-1-one is sourced from PubChem (CID 146268234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).