S-(3-oxo-1,3-diphenylpropyl) ethanethioate

C17H16O2S — CID 46859202

IUPACS-(3-oxo-1,3-diphenylpropyl) ethanethioate
SMILESCC(=O)SC(CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16O2S/c1-13(18)20-17(15-10-6-3-7-11-15)12-16(19)14-8-4-2-5-9-14/h2-11,17H,12H2,1H3
InChIKeyAQTOGSMQCCOQHA-UHFFFAOYSA-N
MW284.38 g/mol
LogP4.28
Rot. Bonds5

About S-(3-oxo-1,3-diphenylpropyl) ethanethioate

S-(3-oxo-1,3-diphenylpropyl) ethanethioate (PubChem CID 46859202) has the molecular formula C17H16O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is S-(3-oxo-1,3-diphenylpropyl) ethanethioate.

Molecular Properties

Compound NameS-(3-oxo-1,3-diphenylpropyl) ethanethioate
PubChem CID46859202
Molecular FormulaC17H16O2S
Molecular Weight284.38 g/mol
Exact Mass284.09
IUPAC NameS-(3-oxo-1,3-diphenylpropyl) ethanethioate
SMILESCC(=O)SC(CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16O2S/c1-13(18)20-17(15-10-6-3-7-11-15)12-16(19)14-8-4-2-5-9-14/h2-11,17H,12H2,1H3
InChIKeyAQTOGSMQCCOQHA-UHFFFAOYSA-N
XLogP4.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl] ethanethioate
CID 54590097
ethyl 3-acetylsulfanyl-3-phenylpropanoate
CID 134294474
3-(2-hydroxyphenyl)sulfanyl-1,3-diphenylpropan-1-one
CID 86096922
S-[(1R)-3,3,3-trichloro-1-phenylpropyl] ethanethioate
CID 177481865
(3R)-1,3-diphenylpentane-1,4-dione
CID 90658388
1,3-diphenyl-3-prop-2-enylsulfanylpropan-1-one
CID 11514699
3-benzhydryl-1-phenylpentane-1,4-dione
CID 15122089
S-[1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-phenylpropyl] ethanethioate
CID 2891638
3,4-dimethyl-1-phenylpentan-1-one
CID 24976524
(3R)-1,3-diphenylpentan-1-one
CID 11042799
(3S,4R)-1,3,4-triphenylpentan-1-one
CID 101039537
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136

Frequently Asked Questions

What is the IUPAC name of S-(3-oxo-1,3-diphenylpropyl) ethanethioate?
The IUPAC name of S-(3-oxo-1,3-diphenylpropyl) ethanethioate (CID 46859202) is S-(3-oxo-1,3-diphenylpropyl) ethanethioate.
What is the SMILES notation for S-(3-oxo-1,3-diphenylpropyl) ethanethioate?
The canonical SMILES for S-(3-oxo-1,3-diphenylpropyl) ethanethioate is CC(=O)SC(CC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of S-(3-oxo-1,3-diphenylpropyl) ethanethioate?
The InChIKey is AQTOGSMQCCOQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2S/c1-13(18)20-17(15-10-6-3-7-11-15)12-16(19)14-8-4-2-5-9-14/h2-11,17H,12H2,1H3.
What are the key properties of S-(3-oxo-1,3-diphenylpropyl) ethanethioate?
S-(3-oxo-1,3-diphenylpropyl) ethanethioate has a molecular weight of 284.38 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-oxo-1,3-diphenylpropyl) ethanethioate is sourced from PubChem (CID 46859202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).