(2-phenacylsulfanylacetyl) 2-phenacylsulfanylacetate

C20H18O5S2 — CID 71371728

IUPAC(2-phenacylsulfanylacetyl) 2-phenacylsulfanylacetate
SMILESO=C(CSCC(=O)c1ccccc1)OC(=O)CSCC(=O)c1ccccc1
InChIInChI=1S/C20H18O5S2/c21-17(15-7-3-1-4-8-15)11-26-13-19(23)25-20(24)14-27-12-18(22)16-9-5-2-6-10-16/h1-10H,11-14H2
InChIKeyBHYANNZIWSUQKB-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.29
Rot. Bonds10

About (2-phenacylsulfanylacetyl) 2-phenacylsulfanylacetate

(2-phenacylsulfanylacetyl) 2-phenacylsulfanylacetate (PubChem CID 71371728) has the molecular formula C20H18O5S2 and a molecular weight of 402.49 g/mol. Its IUPAC name is (2-phenacylsulfanylacetyl) 2-phenacylsulfanylacetate.

Molecular Properties

Compound Name(2-phenacylsulfanylacetyl) 2-phenacylsulfanylacetate
PubChem CID71371728
Molecular FormulaC20H18O5S2
Molecular Weight402.49 g/mol
Exact Mass402.06
IUPAC Name(2-phenacylsulfanylacetyl) 2-phenacylsulfanylacetate
SMILESO=C(CSCC(=O)c1ccccc1)OC(=O)CSCC(=O)c1ccccc1
InChIInChI=1S/C20H18O5S2/c21-17(15-7-3-1-4-8-15)11-26-13-19(23)25-20(24)14-27-12-18(22)16-9-5-2-6-10-16/h1-10H,11-14H2
InChIKeyBHYANNZIWSUQKB-UHFFFAOYSA-N
XLogP3.29
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfanyl-1-phenylethanone
CID 2776060
(3-oxo-3-phenylpropanoyl) 3-oxo-3-phenylpropanoate
CID 87499200
2-phenacylsulfanyl-N-phenylacetamide
CID 569693
2-[2-(difluoromethoxy)ethylsulfanyl]-1-phenylethanone
CID 140992676
2-[2-(dimethylamino)ethylsulfanyl]-1-phenylethanone
CID 59233390
2-(diphenylphosphorylmethylsulfanyl)-1-phenylethanone
CID 12896589
(2S)-2-[(2-phenacylsulfanylacetyl)amino]propanoic acid
CID 119238424
4-[(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid
CID 119230024
1-phenyl(111C)propan-1-one
CID 11159350
2-[ethyl-(2-phenacylsulfanylacetyl)amino]acetic acid
CID 119206349
N-(2-amino-2-methylpropyl)-2-phenacylsulfanylacetamide
CID 119626774
N-cyclopentyl-2-phenacylsulfanylacetamide
CID 126798493

Frequently Asked Questions

What is the IUPAC name of (2-phenacylsulfanylacetyl) 2-phenacylsulfanylacetate?
The IUPAC name of (2-phenacylsulfanylacetyl) 2-phenacylsulfanylacetate (CID 71371728) is (2-phenacylsulfanylacetyl) 2-phenacylsulfanylacetate.
What is the SMILES notation for (2-phenacylsulfanylacetyl) 2-phenacylsulfanylacetate?
The canonical SMILES for (2-phenacylsulfanylacetyl) 2-phenacylsulfanylacetate is O=C(CSCC(=O)c1ccccc1)OC(=O)CSCC(=O)c1ccccc1.
What is the InChIKey of (2-phenacylsulfanylacetyl) 2-phenacylsulfanylacetate?
The InChIKey is BHYANNZIWSUQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5S2/c21-17(15-7-3-1-4-8-15)11-26-13-19(23)25-20(24)14-27-12-18(22)16-9-5-2-6-10-16/h1-10H,11-14H2.
What are the key properties of (2-phenacylsulfanylacetyl) 2-phenacylsulfanylacetate?
(2-phenacylsulfanylacetyl) 2-phenacylsulfanylacetate has a molecular weight of 402.49 g/mol, XLogP of 3.29, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenacylsulfanylacetyl) 2-phenacylsulfanylacetate is sourced from PubChem (CID 71371728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).