5-(3,5-dioxo-5-phenylpentyl)sulfanyl-1-phenylpentane-1,3-dione

C22H22O4S — CID 20510698

IUPAC5-(3,5-dioxo-5-phenylpentyl)sulfanyl-1-phenylpentane-1,3-dione
SMILESO=C(CCSCCC(=O)CC(=O)c1ccccc1)CC(=O)c1ccccc1
InChIInChI=1S/C22H22O4S/c23-19(15-21(25)17-7-3-1-4-8-17)11-13-27-14-12-20(24)16-22(26)18-9-5-2-6-10-18/h1-10H,11-16H2
InChIKeyOFPHFUPFQNHDBK-UHFFFAOYSA-N
MW382.48 g/mol
LogP4.18
Rot. Bonds12

About 5-(3,5-dioxo-5-phenylpentyl)sulfanyl-1-phenylpentane-1,3-dione

5-(3,5-dioxo-5-phenylpentyl)sulfanyl-1-phenylpentane-1,3-dione (PubChem CID 20510698) has the molecular formula C22H22O4S and a molecular weight of 382.48 g/mol. Its IUPAC name is 5-(3,5-dioxo-5-phenylpentyl)sulfanyl-1-phenylpentane-1,3-dione.

Molecular Properties

Compound Name5-(3,5-dioxo-5-phenylpentyl)sulfanyl-1-phenylpentane-1,3-dione
PubChem CID20510698
Molecular FormulaC22H22O4S
Molecular Weight382.48 g/mol
Exact Mass382.12
IUPAC Name5-(3,5-dioxo-5-phenylpentyl)sulfanyl-1-phenylpentane-1,3-dione
SMILESO=C(CCSCCC(=O)CC(=O)c1ccccc1)CC(=O)c1ccccc1
InChIInChI=1S/C22H22O4S/c23-19(15-21(25)17-7-3-1-4-8-17)11-13-27-14-12-20(24)16-22(26)18-9-5-2-6-10-18/h1-10H,11-16H2
InChIKeyOFPHFUPFQNHDBK-UHFFFAOYSA-N
XLogP4.18
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-(3,5-dioxo-5-phenylpentyl)sulfanyl-1-phenylpentane-1,3-dione 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

3-(2,4-dioxo-4-phenylbutyl)sulfanylpropanoic acid
CID 57122360
3-[2-(3-oxo-3-phenylpropyl)sulfanylethylsulfanyl]-1-phenylpropan-1-one
CID 4144349
1,8-diphenyloctane-1,3,8-trione
CID 140639735
4-[(2,4-dioxo-4-phenylbutyl)sulfanylmethylsulfanyl]-1-phenylbutane-1,3-dione
CID 20510696
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
1-phenyldecane-1,3,6,9-tetrone
CID 132518013
1-phenyl-4-phenylsulfanylbutane-1,3-dione
CID 14288880
3-oxo-3-phenylpropanoic acid;silver
CID 87120895
1-phenylundec-10-yne-1,3-dione
CID 86258648
(E)-3,4-dimethyl-1,6-diphenylhex-3-ene-1,6-dione
CID 175490390
(3-oxo-3-phenylpropyl) thiohypobromite
CID 141050079

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dioxo-5-phenylpentyl)sulfanyl-1-phenylpentane-1,3-dione?
The IUPAC name of 5-(3,5-dioxo-5-phenylpentyl)sulfanyl-1-phenylpentane-1,3-dione (CID 20510698) is 5-(3,5-dioxo-5-phenylpentyl)sulfanyl-1-phenylpentane-1,3-dione.
What is the SMILES notation for 5-(3,5-dioxo-5-phenylpentyl)sulfanyl-1-phenylpentane-1,3-dione?
The canonical SMILES for 5-(3,5-dioxo-5-phenylpentyl)sulfanyl-1-phenylpentane-1,3-dione is O=C(CCSCCC(=O)CC(=O)c1ccccc1)CC(=O)c1ccccc1.
What is the InChIKey of 5-(3,5-dioxo-5-phenylpentyl)sulfanyl-1-phenylpentane-1,3-dione?
The InChIKey is OFPHFUPFQNHDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4S/c23-19(15-21(25)17-7-3-1-4-8-17)11-13-27-14-12-20(24)16-22(26)18-9-5-2-6-10-18/h1-10H,11-16H2.
What are the key properties of 5-(3,5-dioxo-5-phenylpentyl)sulfanyl-1-phenylpentane-1,3-dione?
5-(3,5-dioxo-5-phenylpentyl)sulfanyl-1-phenylpentane-1,3-dione has a molecular weight of 382.48 g/mol, XLogP of 4.18, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dioxo-5-phenylpentyl)sulfanyl-1-phenylpentane-1,3-dione is sourced from PubChem (CID 20510698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).