ethyl (2R)-2-(1,3-dithiepan-2-yl)-3-oxo-3-phenylpropanoate

C16H20O3S2 — CID 40538521

IUPACethyl (2R)-2-(1,3-dithiepan-2-yl)-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](C(=O)c1ccccc1)C1SCCCCS1
InChIInChI=1S/C16H20O3S2/c1-2-19-15(18)13(16-20-10-6-7-11-21-16)14(17)12-8-4-3-5-9-12/h3-5,8-9,13,16H,2,6-7,10-11H2,1H3/t13-/m1/s1
InChIKeyUAIAMYMZRKKLRB-CYBMUJFWSA-N
MW324.47 g/mol
LogP3.63
Rot. Bonds5

About ethyl (2R)-2-(1,3-dithiepan-2-yl)-3-oxo-3-phenylpropanoate

ethyl (2R)-2-(1,3-dithiepan-2-yl)-3-oxo-3-phenylpropanoate (PubChem CID 40538521) has the molecular formula C16H20O3S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is ethyl (2R)-2-(1,3-dithiepan-2-yl)-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(1,3-dithiepan-2-yl)-3-oxo-3-phenylpropanoate
PubChem CID40538521
Molecular FormulaC16H20O3S2
Molecular Weight324.47 g/mol
Exact Mass324.09
IUPAC Nameethyl (2R)-2-(1,3-dithiepan-2-yl)-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](C(=O)c1ccccc1)C1SCCCCS1
InChIInChI=1S/C16H20O3S2/c1-2-19-15(18)13(16-20-10-6-7-11-21-16)14(17)12-8-4-3-5-9-12/h3-5,8-9,13,16H,2,6-7,10-11H2,1H3/t13-/m1/s1
InChIKeyUAIAMYMZRKKLRB-CYBMUJFWSA-N
XLogP3.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(1,3-dithian-2-yl)-3-oxo-3-phenylpropanoate
CID 102093399
ethyl 2-(2-adamantyl)-3-oxo-3-phenylpropanoate
CID 23649476
ethyl 2-(2,3,3,4,4,5,5-heptadeuteriooxolan-2-yl)-3-oxo-3-phenylpropanoate
CID 102477861
ethyl (2R)-2-fluoro-3-oxo-3-phenylpropanoate
CID 98056042
diethyl 2-(2-benzoyl-3-oxocycloheptyl)propanedioate
CID 16663322
ethyl 2-[(2R,3R)-3-benzoylthian-2-yl]acetate
CID 122224105
ethyl 2-cyclohexyl-3-(4-methylphenyl)-3-oxopropanoate
CID 23650263
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
ethyl 2-methylsulfonyl-3-oxo-3-phenylpropanoate
CID 10707156
ethyl 3-chloro-2,4-dioxo-4-phenylbutanoate
CID 12506773
ethyl 2-benzoyl-4-oxopentanoate
CID 14689358
ethyl 2-(cyclopropanecarbonylamino)-3-oxo-3-phenylpropanoate
CID 134397176

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(1,3-dithiepan-2-yl)-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl (2R)-2-(1,3-dithiepan-2-yl)-3-oxo-3-phenylpropanoate (CID 40538521) is ethyl (2R)-2-(1,3-dithiepan-2-yl)-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl (2R)-2-(1,3-dithiepan-2-yl)-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl (2R)-2-(1,3-dithiepan-2-yl)-3-oxo-3-phenylpropanoate is CCOC(=O)[C@@H](C(=O)c1ccccc1)C1SCCCCS1.
What is the InChIKey of ethyl (2R)-2-(1,3-dithiepan-2-yl)-3-oxo-3-phenylpropanoate?
The InChIKey is UAIAMYMZRKKLRB-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20O3S2/c1-2-19-15(18)13(16-20-10-6-7-11-21-16)14(17)12-8-4-3-5-9-12/h3-5,8-9,13,16H,2,6-7,10-11H2,1H3/t13-/m1/s1.
What are the key properties of ethyl (2R)-2-(1,3-dithiepan-2-yl)-3-oxo-3-phenylpropanoate?
ethyl (2R)-2-(1,3-dithiepan-2-yl)-3-oxo-3-phenylpropanoate has a molecular weight of 324.47 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(1,3-dithiepan-2-yl)-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 40538521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).