3-[2-(3-oxo-3-phenylpropyl)sulfanylethylsulfanyl]-1-phenylpropan-1-one

C20H22O2S2 — CID 4144349

IUPAC3-[2-(3-oxo-3-phenylpropyl)sulfanylethylsulfanyl]-1-phenylpropan-1-one
SMILESO=C(CCSCCSCCC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22O2S2/c21-19(17-7-3-1-4-8-17)11-13-23-15-16-24-14-12-20(22)18-9-5-2-6-10-18/h1-10H,11-16H2
InChIKeyOPBQSLHHSFDIDS-UHFFFAOYSA-N
MW358.53 g/mol
LogP5.00
Rot. Bonds11

About 3-[2-(3-oxo-3-phenylpropyl)sulfanylethylsulfanyl]-1-phenylpropan-1-one

3-[2-(3-oxo-3-phenylpropyl)sulfanylethylsulfanyl]-1-phenylpropan-1-one (PubChem CID 4144349) has the molecular formula C20H22O2S2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 3-[2-(3-oxo-3-phenylpropyl)sulfanylethylsulfanyl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-[2-(3-oxo-3-phenylpropyl)sulfanylethylsulfanyl]-1-phenylpropan-1-one
PubChem CID4144349
Molecular FormulaC20H22O2S2
Molecular Weight358.53 g/mol
Exact Mass358.11
IUPAC Name3-[2-(3-oxo-3-phenylpropyl)sulfanylethylsulfanyl]-1-phenylpropan-1-one
SMILESO=C(CCSCCSCCC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22O2S2/c21-19(17-7-3-1-4-8-17)11-13-23-15-16-24-14-12-20(22)18-9-5-2-6-10-18/h1-10H,11-16H2
InChIKeyOPBQSLHHSFDIDS-UHFFFAOYSA-N
XLogP5.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3,5-dioxo-5-phenylpentyl)sulfanyl-1-phenylpentane-1,3-dione
CID 20510698
(3-oxo-3-phenylpropyl) thiohypobromite
CID 141050079
1,15-diphenylpentadecane-1,15-dione
CID 159981687
1-phenylbutan-1-one
CID 10315
3-(2,4-dioxo-4-phenylbutyl)sulfanylpropanoic acid
CID 57122360
3-naphthalen-1-ylsulfanyl-1-phenylpropan-1-one
CID 12667048
S-(3-oxo-3-phenylpropyl) 3-methylbutanethioate
CID 122700215
1-phenylbutan-1-one;hydrobromide
CID 139638507
4-oxo-4-phenylbutanoyl chloride
CID 10932389
4-oxo-4-phenylbutanethioic S-acid
CID 54460780
ethane;3-hydroxy-1-phenylpropan-1-one
CID 90864393
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-oxo-3-phenylpropyl)sulfanylethylsulfanyl]-1-phenylpropan-1-one?
The IUPAC name of 3-[2-(3-oxo-3-phenylpropyl)sulfanylethylsulfanyl]-1-phenylpropan-1-one (CID 4144349) is 3-[2-(3-oxo-3-phenylpropyl)sulfanylethylsulfanyl]-1-phenylpropan-1-one.
What is the SMILES notation for 3-[2-(3-oxo-3-phenylpropyl)sulfanylethylsulfanyl]-1-phenylpropan-1-one?
The canonical SMILES for 3-[2-(3-oxo-3-phenylpropyl)sulfanylethylsulfanyl]-1-phenylpropan-1-one is O=C(CCSCCSCCC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[2-(3-oxo-3-phenylpropyl)sulfanylethylsulfanyl]-1-phenylpropan-1-one?
The InChIKey is OPBQSLHHSFDIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2S2/c21-19(17-7-3-1-4-8-17)11-13-23-15-16-24-14-12-20(22)18-9-5-2-6-10-18/h1-10H,11-16H2.
What are the key properties of 3-[2-(3-oxo-3-phenylpropyl)sulfanylethylsulfanyl]-1-phenylpropan-1-one?
3-[2-(3-oxo-3-phenylpropyl)sulfanylethylsulfanyl]-1-phenylpropan-1-one has a molecular weight of 358.53 g/mol, XLogP of 5.00, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-oxo-3-phenylpropyl)sulfanylethylsulfanyl]-1-phenylpropan-1-one is sourced from PubChem (CID 4144349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).