(E)-1,2-difluoro-1-phenylsulfanylpent-1-en-3-one

C11H10F2OS — CID 70425363

IUPAC(E)-1,2-difluoro-1-phenylsulfanylpent-1-en-3-one
SMILESCCC(=O)/C(F)=C(/F)Sc1ccccc1
InChIInChI=1S/C11H10F2OS/c1-2-9(14)10(12)11(13)15-8-6-4-3-5-7-8/h3-7H,2H2,1H3/b11-10+
InChIKeyVIEMWMLCEHGADO-ZHACJKMWSA-N
MW228.26 g/mol
LogP3.87
Rot. Bonds4

About (E)-1,2-difluoro-1-phenylsulfanylpent-1-en-3-one

(E)-1,2-difluoro-1-phenylsulfanylpent-1-en-3-one (PubChem CID 70425363) has the molecular formula C11H10F2OS and a molecular weight of 228.26 g/mol. Its IUPAC name is (E)-1,2-difluoro-1-phenylsulfanylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1,2-difluoro-1-phenylsulfanylpent-1-en-3-one
PubChem CID70425363
Molecular FormulaC11H10F2OS
Molecular Weight228.26 g/mol
Exact Mass228.04
IUPAC Name(E)-1,2-difluoro-1-phenylsulfanylpent-1-en-3-one
SMILESCCC(=O)/C(F)=C(/F)Sc1ccccc1
InChIInChI=1S/C11H10F2OS/c1-2-9(14)10(12)11(13)15-8-6-4-3-5-7-8/h3-7H,2H2,1H3/b11-10+
InChIKeyVIEMWMLCEHGADO-ZHACJKMWSA-N
XLogP3.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1,2-difluoro-1-phenylsulfanylpent-1-en-3-one?
The IUPAC name of (E)-1,2-difluoro-1-phenylsulfanylpent-1-en-3-one (CID 70425363) is (E)-1,2-difluoro-1-phenylsulfanylpent-1-en-3-one.
What is the SMILES notation for (E)-1,2-difluoro-1-phenylsulfanylpent-1-en-3-one?
The canonical SMILES for (E)-1,2-difluoro-1-phenylsulfanylpent-1-en-3-one is CCC(=O)/C(F)=C(/F)Sc1ccccc1.
What is the InChIKey of (E)-1,2-difluoro-1-phenylsulfanylpent-1-en-3-one?
The InChIKey is VIEMWMLCEHGADO-ZHACJKMWSA-N. The full InChI is InChI=1S/C11H10F2OS/c1-2-9(14)10(12)11(13)15-8-6-4-3-5-7-8/h3-7H,2H2,1H3/b11-10+.
What are the key properties of (E)-1,2-difluoro-1-phenylsulfanylpent-1-en-3-one?
(E)-1,2-difluoro-1-phenylsulfanylpent-1-en-3-one has a molecular weight of 228.26 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,2-difluoro-1-phenylsulfanylpent-1-en-3-one is sourced from PubChem (CID 70425363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).