ethyl 2-(diethylcarbamoylsulfanyl)-2-phenylacetate

C15H21NO3S — CID 169440158

IUPACethyl 2-(diethylcarbamoylsulfanyl)-2-phenylacetate
SMILESCCOC(=O)C(SC(=O)N(CC)CC)c1ccccc1
InChIInChI=1S/C15H21NO3S/c1-4-16(5-2)15(18)20-13(14(17)19-6-3)12-10-8-7-9-11-12/h7-11,13H,4-6H2,1-3H3
InChIKeyZXOMUACDRHTXTE-UHFFFAOYSA-N
MW295.40 g/mol
LogP3.49
Rot. Bonds6

About ethyl 2-(diethylcarbamoylsulfanyl)-2-phenylacetate

ethyl 2-(diethylcarbamoylsulfanyl)-2-phenylacetate (PubChem CID 169440158) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is ethyl 2-(diethylcarbamoylsulfanyl)-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-(diethylcarbamoylsulfanyl)-2-phenylacetate
PubChem CID169440158
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Nameethyl 2-(diethylcarbamoylsulfanyl)-2-phenylacetate
SMILESCCOC(=O)C(SC(=O)N(CC)CC)c1ccccc1
InChIInChI=1S/C15H21NO3S/c1-4-16(5-2)15(18)20-13(14(17)19-6-3)12-10-8-7-9-11-12/h7-11,13H,4-6H2,1-3H3
InChIKeyZXOMUACDRHTXTE-UHFFFAOYSA-N
XLogP3.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-(benzenecarbonothioylsulfanyl)-2-phenylacetate
CID 97182260
ethyl 2-methylsulfanylcarbothioylsulfanyl-2-phenylacetate
CID 102322728
ethyl 2-(2-methylbutylsulfanyl)-2-phenylacetate
CID 107746314
ethyl 2-(1-aminopropan-2-ylsulfanyl)-2-phenylacetate
CID 106676902
ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate
CID 113218278
ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate
CID 125473024
ethyl 2-(3-methylbutan-2-ylsulfanyl)-2-phenylacetate
CID 113244494
ethyl 2-(diethylcarbamoyloxy)-2-phenylacetate
CID 122517611
ethyl 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylacetate
CID 113338798
(2-amino-2-oxo-1-phenylethyl) N,N-diethylcarbamodithioate
CID 46689906
ethyl 2-diethoxyphosphinothioylsulfanyl-2-phenylacetate
CID 3732682
ethyl 2-phenyl-2-pyridin-4-ylsulfanylacetate
CID 103822924

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(diethylcarbamoylsulfanyl)-2-phenylacetate?
The IUPAC name of ethyl 2-(diethylcarbamoylsulfanyl)-2-phenylacetate (CID 169440158) is ethyl 2-(diethylcarbamoylsulfanyl)-2-phenylacetate.
What is the SMILES notation for ethyl 2-(diethylcarbamoylsulfanyl)-2-phenylacetate?
The canonical SMILES for ethyl 2-(diethylcarbamoylsulfanyl)-2-phenylacetate is CCOC(=O)C(SC(=O)N(CC)CC)c1ccccc1.
What is the InChIKey of ethyl 2-(diethylcarbamoylsulfanyl)-2-phenylacetate?
The InChIKey is ZXOMUACDRHTXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-4-16(5-2)15(18)20-13(14(17)19-6-3)12-10-8-7-9-11-12/h7-11,13H,4-6H2,1-3H3.
What are the key properties of ethyl 2-(diethylcarbamoylsulfanyl)-2-phenylacetate?
ethyl 2-(diethylcarbamoylsulfanyl)-2-phenylacetate has a molecular weight of 295.40 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(diethylcarbamoylsulfanyl)-2-phenylacetate is sourced from PubChem (CID 169440158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).