(4-oxo-1-phenylpentylidene)-phenylsulfanium

C17H17OS+ — CID 134877117

IUPAC(4-oxo-1-phenylpentylidene)-phenylsulfanium
SMILESCC(=O)CC/C(=[S+]\c1ccccc1)c1ccccc1
InChIInChI=1S/C17H17OS/c1-14(18)12-13-17(15-8-4-2-5-9-15)19-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3/q+1
InChIKeyOWZOTLIAZWZSPU-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.72
Rot. Bonds5

About (4-oxo-1-phenylpentylidene)-phenylsulfanium

(4-oxo-1-phenylpentylidene)-phenylsulfanium (PubChem CID 134877117) has the molecular formula C17H17OS+ and a molecular weight of 269.39 g/mol. Its IUPAC name is (4-oxo-1-phenylpentylidene)-phenylsulfanium.

Molecular Properties

Compound Name(4-oxo-1-phenylpentylidene)-phenylsulfanium
PubChem CID134877117
Molecular FormulaC17H17OS+
Molecular Weight269.39 g/mol
Exact Mass269.10
IUPAC Name(4-oxo-1-phenylpentylidene)-phenylsulfanium
SMILESCC(=O)CC/C(=[S+]\c1ccccc1)c1ccccc1
InChIInChI=1S/C17H17OS/c1-14(18)12-13-17(15-8-4-2-5-9-15)19-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3/q+1
InChIKeyOWZOTLIAZWZSPU-UHFFFAOYSA-N
XLogP3.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-phenylheptane-1,6-dione
CID 11333176
pentan-2-one;1-phenylethanone
CID 142883835
1-phenyldecane-1,3,6,9-tetrone
CID 132518013
(E)-1-hydroxy-5-oxo-1-phenylhex-1-ene-2-diazonium
CID 10488894
1-phenyloctadecane-1,17-dione
CID 70545901
1-phenyldodecane-1,11-dione
CID 13147766
5-phenyl-5-propan-2-yliminopentan-2-one
CID 10376064
3-oxobutyl benzoate
CID 10899468
(2R)-2-hydroxy-1-phenylhexane-1,5-dione
CID 125485700
2,2-difluoro-1-phenylhexane-1,5-dione
CID 10561190
1-phenylhexane-2,5-dione
CID 10035428
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1-phenylpentylidene)-phenylsulfanium?
The IUPAC name of (4-oxo-1-phenylpentylidene)-phenylsulfanium (CID 134877117) is (4-oxo-1-phenylpentylidene)-phenylsulfanium.
What is the SMILES notation for (4-oxo-1-phenylpentylidene)-phenylsulfanium?
The canonical SMILES for (4-oxo-1-phenylpentylidene)-phenylsulfanium is CC(=O)CC/C(=[S+]\c1ccccc1)c1ccccc1.
What is the InChIKey of (4-oxo-1-phenylpentylidene)-phenylsulfanium?
The InChIKey is OWZOTLIAZWZSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17OS/c1-14(18)12-13-17(15-8-4-2-5-9-15)19-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3/q+1.
What are the key properties of (4-oxo-1-phenylpentylidene)-phenylsulfanium?
(4-oxo-1-phenylpentylidene)-phenylsulfanium has a molecular weight of 269.39 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1-phenylpentylidene)-phenylsulfanium is sourced from PubChem (CID 134877117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).