4-[(2,4-dioxo-4-phenylbutyl)sulfanylmethylsulfanyl]-1-phenylbutane-1,3-dione

C21H20O4S2 — CID 20510696

IUPAC4-[(2,4-dioxo-4-phenylbutyl)sulfanylmethylsulfanyl]-1-phenylbutane-1,3-dione
SMILESO=C(CSCSCC(=O)CC(=O)c1ccccc1)CC(=O)c1ccccc1
InChIInChI=1S/C21H20O4S2/c22-18(11-20(24)16-7-3-1-4-8-16)13-26-15-27-14-19(23)12-21(25)17-9-5-2-6-10-17/h1-10H,11-15H2
InChIKeySVXDTHDHPCWVQA-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.09
Rot. Bonds12

About 4-[(2,4-dioxo-4-phenylbutyl)sulfanylmethylsulfanyl]-1-phenylbutane-1,3-dione

4-[(2,4-dioxo-4-phenylbutyl)sulfanylmethylsulfanyl]-1-phenylbutane-1,3-dione (PubChem CID 20510696) has the molecular formula C21H20O4S2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 4-[(2,4-dioxo-4-phenylbutyl)sulfanylmethylsulfanyl]-1-phenylbutane-1,3-dione.

Molecular Properties

Compound Name4-[(2,4-dioxo-4-phenylbutyl)sulfanylmethylsulfanyl]-1-phenylbutane-1,3-dione
PubChem CID20510696
Molecular FormulaC21H20O4S2
Molecular Weight400.52 g/mol
Exact Mass400.08
IUPAC Name4-[(2,4-dioxo-4-phenylbutyl)sulfanylmethylsulfanyl]-1-phenylbutane-1,3-dione
SMILESO=C(CSCSCC(=O)CC(=O)c1ccccc1)CC(=O)c1ccccc1
InChIInChI=1S/C21H20O4S2/c22-18(11-20(24)16-7-3-1-4-8-16)13-26-15-27-14-19(23)12-21(25)17-9-5-2-6-10-17/h1-10H,11-15H2
InChIKeySVXDTHDHPCWVQA-UHFFFAOYSA-N
XLogP4.09
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dioxo-4-phenylbutyl)sulfanylpropanoic acid
CID 57122360
1-phenyl-4-phenylsulfanylbutane-1,3-dione
CID 14288880
5-(3,5-dioxo-5-phenylpentyl)sulfanyl-1-phenylpentane-1,3-dione
CID 20510698
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
1,8-diphenyloctane-1,3,8-trione
CID 140639735
3-oxo-3-phenylpropanoic acid;silver
CID 87120895
(E)-3,4-dimethyl-1,6-diphenylhex-3-ene-1,6-dione
CID 175490390
2-ethylsulfanyl-1-phenylethanone
CID 2776060
1-phenyldecane-1,3,6,9-tetrone
CID 132518013
4-[2-[2-[2-(2,4-dioxo-4-phenylbutoxy)ethoxy]ethoxy]ethoxy]-1-phenylbutane-1,3-dione
CID 101062104
(3-oxo-3-phenylpropanoyl) 3-oxo-3-phenylpropanoate
CID 87499200

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxo-4-phenylbutyl)sulfanylmethylsulfanyl]-1-phenylbutane-1,3-dione?
The IUPAC name of 4-[(2,4-dioxo-4-phenylbutyl)sulfanylmethylsulfanyl]-1-phenylbutane-1,3-dione (CID 20510696) is 4-[(2,4-dioxo-4-phenylbutyl)sulfanylmethylsulfanyl]-1-phenylbutane-1,3-dione.
What is the SMILES notation for 4-[(2,4-dioxo-4-phenylbutyl)sulfanylmethylsulfanyl]-1-phenylbutane-1,3-dione?
The canonical SMILES for 4-[(2,4-dioxo-4-phenylbutyl)sulfanylmethylsulfanyl]-1-phenylbutane-1,3-dione is O=C(CSCSCC(=O)CC(=O)c1ccccc1)CC(=O)c1ccccc1.
What is the InChIKey of 4-[(2,4-dioxo-4-phenylbutyl)sulfanylmethylsulfanyl]-1-phenylbutane-1,3-dione?
The InChIKey is SVXDTHDHPCWVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4S2/c22-18(11-20(24)16-7-3-1-4-8-16)13-26-15-27-14-19(23)12-21(25)17-9-5-2-6-10-17/h1-10H,11-15H2.
What are the key properties of 4-[(2,4-dioxo-4-phenylbutyl)sulfanylmethylsulfanyl]-1-phenylbutane-1,3-dione?
4-[(2,4-dioxo-4-phenylbutyl)sulfanylmethylsulfanyl]-1-phenylbutane-1,3-dione has a molecular weight of 400.52 g/mol, XLogP of 4.09, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxo-4-phenylbutyl)sulfanylmethylsulfanyl]-1-phenylbutane-1,3-dione is sourced from PubChem (CID 20510696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).