S-[2-[2-[2-(2-oxo-2-phenylacetyl)sulfanylethoxy]ethoxy]ethyl] 2-oxo-2-phenylethanethioate

C22H22O6S2 — CID 177065201

IUPACS-[2-[2-[2-(2-oxo-2-phenylacetyl)sulfanylethoxy]ethoxy]ethyl] 2-oxo-2-phenylethanethioate
SMILESO=C(SCCOCCOCCSC(=O)C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C22H22O6S2/c23-19(17-7-3-1-4-8-17)21(25)29-15-13-27-11-12-28-14-16-30-22(26)20(24)18-9-5-2-6-10-18/h1-10H,11-16H2
InChIKeyODCADESFQFPBKV-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.31
Rot. Bonds13

About S-[2-[2-[2-(2-oxo-2-phenylacetyl)sulfanylethoxy]ethoxy]ethyl] 2-oxo-2-phenylethanethioate

S-[2-[2-[2-(2-oxo-2-phenylacetyl)sulfanylethoxy]ethoxy]ethyl] 2-oxo-2-phenylethanethioate (PubChem CID 177065201) has the molecular formula C22H22O6S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is S-[2-[2-[2-(2-oxo-2-phenylacetyl)sulfanylethoxy]ethoxy]ethyl] 2-oxo-2-phenylethanethioate.

Molecular Properties

Compound NameS-[2-[2-[2-(2-oxo-2-phenylacetyl)sulfanylethoxy]ethoxy]ethyl] 2-oxo-2-phenylethanethioate
PubChem CID177065201
Molecular FormulaC22H22O6S2
Molecular Weight446.55 g/mol
Exact Mass446.09
IUPAC NameS-[2-[2-[2-(2-oxo-2-phenylacetyl)sulfanylethoxy]ethoxy]ethyl] 2-oxo-2-phenylethanethioate
SMILESO=C(SCCOCCOCCSC(=O)C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C22H22O6S2/c23-19(17-7-3-1-4-8-17)21(25)29-15-13-27-11-12-28-14-16-30-22(26)20(24)18-9-5-2-6-10-18/h1-10H,11-16H2
InChIKeyODCADESFQFPBKV-UHFFFAOYSA-N
XLogP3.31
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
1,2-diphenylethane-1,2-dione;ethoxyethane
CID 67496620
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
4-[2-[2-[2-(2,4-dioxo-4-phenylbutoxy)ethoxy]ethoxy]ethoxy]-1-phenylbutane-1,3-dione
CID 101062104
S-(2-carbonochloridoyloxyethyl) benzenecarbothioate
CID 71349045
benzoic acid;2-(2-hydroxyethoxy)ethanol
CID 57375611
benzoic acid;2-(2-benzoyloxyethoxy)ethyl benzoate
CID 162019063

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-[2-(2-oxo-2-phenylacetyl)sulfanylethoxy]ethoxy]ethyl] 2-oxo-2-phenylethanethioate?
The IUPAC name of S-[2-[2-[2-(2-oxo-2-phenylacetyl)sulfanylethoxy]ethoxy]ethyl] 2-oxo-2-phenylethanethioate (CID 177065201) is S-[2-[2-[2-(2-oxo-2-phenylacetyl)sulfanylethoxy]ethoxy]ethyl] 2-oxo-2-phenylethanethioate.
What is the SMILES notation for S-[2-[2-[2-(2-oxo-2-phenylacetyl)sulfanylethoxy]ethoxy]ethyl] 2-oxo-2-phenylethanethioate?
The canonical SMILES for S-[2-[2-[2-(2-oxo-2-phenylacetyl)sulfanylethoxy]ethoxy]ethyl] 2-oxo-2-phenylethanethioate is O=C(SCCOCCOCCSC(=O)C(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of S-[2-[2-[2-(2-oxo-2-phenylacetyl)sulfanylethoxy]ethoxy]ethyl] 2-oxo-2-phenylethanethioate?
The InChIKey is ODCADESFQFPBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6S2/c23-19(17-7-3-1-4-8-17)21(25)29-15-13-27-11-12-28-14-16-30-22(26)20(24)18-9-5-2-6-10-18/h1-10H,11-16H2.
What are the key properties of S-[2-[2-[2-(2-oxo-2-phenylacetyl)sulfanylethoxy]ethoxy]ethyl] 2-oxo-2-phenylethanethioate?
S-[2-[2-[2-(2-oxo-2-phenylacetyl)sulfanylethoxy]ethoxy]ethyl] 2-oxo-2-phenylethanethioate has a molecular weight of 446.55 g/mol, XLogP of 3.31, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-[2-(2-oxo-2-phenylacetyl)sulfanylethoxy]ethoxy]ethyl] 2-oxo-2-phenylethanethioate is sourced from PubChem (CID 177065201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).