1-(2-ethylphenyl)-2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylcarbonylsulfanylethanone

C21H22O3S2 — CID 155317146

IUPAC1-(2-ethylphenyl)-2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylcarbonylsulfanylethanone
SMILESCCc1ccccc1C(=O)CSC(=O)SCC(=O)c1ccccc1CC
InChIInChI=1S/C21H22O3S2/c1-3-15-9-5-7-11-17(15)19(22)13-25-21(24)26-14-20(23)18-12-8-6-10-16(18)4-2/h5-12H,3-4,13-14H2,1-2H3
InChIKeyBWNNPHDXGYIQSF-UHFFFAOYSA-N
MW386.54 g/mol
LogP5.46
Rot. Bonds8

About 1-(2-ethylphenyl)-2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylcarbonylsulfanylethanone

1-(2-ethylphenyl)-2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylcarbonylsulfanylethanone (PubChem CID 155317146) has the molecular formula C21H22O3S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylcarbonylsulfanylethanone.

Molecular Properties

Compound Name1-(2-ethylphenyl)-2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylcarbonylsulfanylethanone
PubChem CID155317146
Molecular FormulaC21H22O3S2
Molecular Weight386.54 g/mol
Exact Mass386.10
IUPAC Name1-(2-ethylphenyl)-2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylcarbonylsulfanylethanone
SMILESCCc1ccccc1C(=O)CSC(=O)SCC(=O)c1ccccc1CC
InChIInChI=1S/C21H22O3S2/c1-3-15-9-5-7-11-17(15)19(22)13-25-21(24)26-14-20(23)18-12-8-6-10-16(18)4-2/h5-12H,3-4,13-14H2,1-2H3
InChIKeyBWNNPHDXGYIQSF-UHFFFAOYSA-N
XLogP5.46
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylacetic acid
CID 146004427
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[2-(2-ethylphenyl)-2-oxoethyl] methanesulfonate
CID 11459156
2-ethylbenzoic acid;tungsten
CID 23518478
4-chloro-1-(2-ethylphenyl)butan-1-one
CID 14910275
(2-ethylbenzoyl) 2-ethylbenzoate
CID 15761038
bis(2-ethylbenzoate);lead(2+)
CID 101297382
barium(2+);bis(2-ethylbenzoate)
CID 101299927
2-(3,5-dimethylphenyl)-1-(2-ethylphenyl)ethanone
CID 114963222
2-(2-ethylphenyl)-2-oxoacetic acid;hydrate
CID 174608087
2-(4-tert-butylphenyl)-1-(2-ethylphenyl)ethanone
CID 114967852
1-(2-ethylphenyl)-4-ethylsulfonylbutan-1-one
CID 114974508

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylcarbonylsulfanylethanone?
The IUPAC name of 1-(2-ethylphenyl)-2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylcarbonylsulfanylethanone (CID 155317146) is 1-(2-ethylphenyl)-2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylcarbonylsulfanylethanone.
What is the SMILES notation for 1-(2-ethylphenyl)-2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylcarbonylsulfanylethanone?
The canonical SMILES for 1-(2-ethylphenyl)-2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylcarbonylsulfanylethanone is CCc1ccccc1C(=O)CSC(=O)SCC(=O)c1ccccc1CC.
What is the InChIKey of 1-(2-ethylphenyl)-2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylcarbonylsulfanylethanone?
The InChIKey is BWNNPHDXGYIQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3S2/c1-3-15-9-5-7-11-17(15)19(22)13-25-21(24)26-14-20(23)18-12-8-6-10-16(18)4-2/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of 1-(2-ethylphenyl)-2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylcarbonylsulfanylethanone?
1-(2-ethylphenyl)-2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylcarbonylsulfanylethanone has a molecular weight of 386.54 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-2-[2-(2-ethylphenyl)-2-oxoethyl]sulfanylcarbonylsulfanylethanone is sourced from PubChem (CID 155317146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).