1-[4-[4-(2-oxobutanoyl)phenyl]sulfanylphenyl]butane-1,2-dione

C20H18O4S — CID 150765357

IUPAC1-[4-[4-(2-oxobutanoyl)phenyl]sulfanylphenyl]butane-1,2-dione
SMILESCCC(=O)C(=O)c1ccc(Sc2ccc(C(=O)C(=O)CC)cc2)cc1
InChIInChI=1S/C20H18O4S/c1-3-17(21)19(23)13-5-9-15(10-6-13)25-16-11-7-14(8-12-16)20(24)18(22)4-2/h5-12H,3-4H2,1-2H3
InChIKeyJYSBUXIOCSVZBI-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.16
Rot. Bonds8

About 1-[4-[4-(2-oxobutanoyl)phenyl]sulfanylphenyl]butane-1,2-dione

1-[4-[4-(2-oxobutanoyl)phenyl]sulfanylphenyl]butane-1,2-dione (PubChem CID 150765357) has the molecular formula C20H18O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-[4-[4-(2-oxobutanoyl)phenyl]sulfanylphenyl]butane-1,2-dione.

Molecular Properties

Compound Name1-[4-[4-(2-oxobutanoyl)phenyl]sulfanylphenyl]butane-1,2-dione
PubChem CID150765357
Molecular FormulaC20H18O4S
Molecular Weight354.43 g/mol
Exact Mass354.09
IUPAC Name1-[4-[4-(2-oxobutanoyl)phenyl]sulfanylphenyl]butane-1,2-dione
SMILESCCC(=O)C(=O)c1ccc(Sc2ccc(C(=O)C(=O)CC)cc2)cc1
InChIInChI=1S/C20H18O4S/c1-3-17(21)19(23)13-5-9-15(10-6-13)25-16-11-7-14(8-12-16)20(24)18(22)4-2/h5-12H,3-4H2,1-2H3
InChIKeyJYSBUXIOCSVZBI-UHFFFAOYSA-N
XLogP4.16
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-iodophenyl)butane-1,2-dione
CID 69189379
1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
CID 520243
4-(4-carboxyphenyl)sulfanylbenzoic acid;bis(tetraethylazanium)
CID 67856181
1-(4-hydroxyphenyl)pentane-1,2-dione
CID 125478605
2-oxo-2-(4-phenylsulfanylphenyl)acetic acid
CID 59163537
4-cyclopentyl-1-(4-phenylsulfanylphenyl)butane-1,2-dione
CID 175975963
4-(4-carboxylatophenyl)sulfanylbenzoate;bis(tetrabutylphosphanium)
CID 161094163
methyl 2-oxo-2-(4-phenylsulfanylphenyl)acetate
CID 59163554
1-[4-(4-isocyanophenyl)sulfanylphenyl]butan-1-one
CID 152847434
1-[4-[4-(2-methylsulfanylbutan-2-yl)phenyl]sulfanylphenyl]ethanone
CID 118358056
ethyl 4-(4-hydroxyphenyl)sulfanylbenzoate
CID 91879838
ethyl 4-phenylsulfanylbenzoate
CID 15573904

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-oxobutanoyl)phenyl]sulfanylphenyl]butane-1,2-dione?
The IUPAC name of 1-[4-[4-(2-oxobutanoyl)phenyl]sulfanylphenyl]butane-1,2-dione (CID 150765357) is 1-[4-[4-(2-oxobutanoyl)phenyl]sulfanylphenyl]butane-1,2-dione.
What is the SMILES notation for 1-[4-[4-(2-oxobutanoyl)phenyl]sulfanylphenyl]butane-1,2-dione?
The canonical SMILES for 1-[4-[4-(2-oxobutanoyl)phenyl]sulfanylphenyl]butane-1,2-dione is CCC(=O)C(=O)c1ccc(Sc2ccc(C(=O)C(=O)CC)cc2)cc1.
What is the InChIKey of 1-[4-[4-(2-oxobutanoyl)phenyl]sulfanylphenyl]butane-1,2-dione?
The InChIKey is JYSBUXIOCSVZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4S/c1-3-17(21)19(23)13-5-9-15(10-6-13)25-16-11-7-14(8-12-16)20(24)18(22)4-2/h5-12H,3-4H2,1-2H3.
What are the key properties of 1-[4-[4-(2-oxobutanoyl)phenyl]sulfanylphenyl]butane-1,2-dione?
1-[4-[4-(2-oxobutanoyl)phenyl]sulfanylphenyl]butane-1,2-dione has a molecular weight of 354.43 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-oxobutanoyl)phenyl]sulfanylphenyl]butane-1,2-dione is sourced from PubChem (CID 150765357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).