(E)-6-(4-fluorophenyl)sulfanylhex-3-en-2-one

C12H13FOS — CID 71110152

IUPAC(E)-6-(4-fluorophenyl)sulfanylhex-3-en-2-one
SMILESCC(=O)/C=C/CCSc1ccc(F)cc1
InChIInChI=1S/C12H13FOS/c1-10(14)4-2-3-9-15-12-7-5-11(13)6-8-12/h2,4-8H,3,9H2,1H3/b4-2+
InChIKeyKTMUZQYBHVJRSK-DUXPYHPUSA-N
MW224.30 g/mol
LogP3.45
Rot. Bonds5

About (E)-6-(4-fluorophenyl)sulfanylhex-3-en-2-one

(E)-6-(4-fluorophenyl)sulfanylhex-3-en-2-one (PubChem CID 71110152) has the molecular formula C12H13FOS and a molecular weight of 224.30 g/mol. Its IUPAC name is (E)-6-(4-fluorophenyl)sulfanylhex-3-en-2-one.

Molecular Properties

Compound Name(E)-6-(4-fluorophenyl)sulfanylhex-3-en-2-one
PubChem CID71110152
Molecular FormulaC12H13FOS
Molecular Weight224.30 g/mol
Exact Mass224.07
IUPAC Name(E)-6-(4-fluorophenyl)sulfanylhex-3-en-2-one
SMILESCC(=O)/C=C/CCSc1ccc(F)cc1
InChIInChI=1S/C12H13FOS/c1-10(14)4-2-3-9-15-12-7-5-11(13)6-8-12/h2,4-8H,3,9H2,1H3/b4-2+
InChIKeyKTMUZQYBHVJRSK-DUXPYHPUSA-N
XLogP3.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.45
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'}

Analyze (E)-6-(4-fluorophenyl)sulfanylhex-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-6-phenylsulfanylhex-3-en-2-one
CID 71110058
(E)-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylhex-3-en-2-one
CID 90336562
6-(4-fluorophenyl)sulfanyl-5-methylhex-3-en-2-one
CID 57001829
(E)-6-(2-methoxyphenyl)sulfanylhex-3-en-2-one
CID 19902761
5-phenylsulfanylpent-3-en-2-one
CID 57042164
1-(4-fluorophenyl)sulfanyl-3-methylbut-3-en-2-one
CID 79189606
3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]butanoic acid
CID 66138274
5-(4-fluorophenyl)sulfanyl-N-hydroxypentanamide
CID 137363853
4-(4-fluorophenyl)sulfanylbutanehydrazide
CID 63580028
propyl 3-(4-fluorophenyl)sulfanylpropanoate
CID 78907883
N-(4-fluorophenyl)-4-(4-methylphenyl)sulfanylbutanamide
CID 41086197
1-ethylsulfanyl-4-fluorobenzene;methanol
CID 178124027

Frequently Asked Questions

What is the IUPAC name of (E)-6-(4-fluorophenyl)sulfanylhex-3-en-2-one?
The IUPAC name of (E)-6-(4-fluorophenyl)sulfanylhex-3-en-2-one (CID 71110152) is (E)-6-(4-fluorophenyl)sulfanylhex-3-en-2-one.
What is the SMILES notation for (E)-6-(4-fluorophenyl)sulfanylhex-3-en-2-one?
The canonical SMILES for (E)-6-(4-fluorophenyl)sulfanylhex-3-en-2-one is CC(=O)/C=C/CCSc1ccc(F)cc1.
What is the InChIKey of (E)-6-(4-fluorophenyl)sulfanylhex-3-en-2-one?
The InChIKey is KTMUZQYBHVJRSK-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H13FOS/c1-10(14)4-2-3-9-15-12-7-5-11(13)6-8-12/h2,4-8H,3,9H2,1H3/b4-2+.
What are the key properties of (E)-6-(4-fluorophenyl)sulfanylhex-3-en-2-one?
(E)-6-(4-fluorophenyl)sulfanylhex-3-en-2-one has a molecular weight of 224.30 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(4-fluorophenyl)sulfanylhex-3-en-2-one is sourced from PubChem (CID 71110152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).