ethyl 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylacetate

C14H21NO2S — CID 113338798

IUPACethyl 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylacetate
SMILESCCOC(=O)C(SCCN(C)C)c1ccccc1
InChIInChI=1S/C14H21NO2S/c1-4-17-14(16)13(18-11-10-15(2)3)12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3
InChIKeyTVGOVHIIKXBKMS-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.59
Rot. Bonds7

About ethyl 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylacetate

ethyl 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylacetate (PubChem CID 113338798) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is ethyl 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylacetate
PubChem CID113338798
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Nameethyl 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylacetate
SMILESCCOC(=O)C(SCCN(C)C)c1ccccc1
InChIInChI=1S/C14H21NO2S/c1-4-17-14(16)13(18-11-10-15(2)3)12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3
InChIKeyTVGOVHIIKXBKMS-UHFFFAOYSA-N
XLogP2.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate
CID 113218278
ethyl 2-(2-methylbutylsulfanyl)-2-phenylacetate
CID 107746314
ethyl 2-(diethylcarbamoylsulfanyl)-2-phenylacetate
CID 169440158
ethyl 2-[2-(dimethylamino)ethoxy]-2-phenylacetate
CID 171986152
ethyl 2-(1-aminopropan-2-ylsulfanyl)-2-phenylacetate
CID 106676902
ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate
CID 125473024
ethyl 2-(3-methylbutan-2-ylsulfanyl)-2-phenylacetate
CID 113244494
ethyl (2S)-2-(benzenecarbonothioylsulfanyl)-2-phenylacetate
CID 97182260
ethyl (2R)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-2-phenylacetate
CID 129370374
ethyl 2-methylsulfanylcarbothioylsulfanyl-2-phenylacetate
CID 102322728
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-[2-(dimethylamino)ethylsulfanyl]-2-phenylacetate?
The IUPAC name of ethyl 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylacetate (CID 113338798) is ethyl 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylacetate?
The canonical SMILES for ethyl 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylacetate is CCOC(=O)C(SCCN(C)C)c1ccccc1.
What is the InChIKey of ethyl 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylacetate?
The InChIKey is TVGOVHIIKXBKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-4-17-14(16)13(18-11-10-15(2)3)12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3.
What are the key properties of ethyl 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylacetate?
ethyl 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylacetate has a molecular weight of 267.39 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(dimethylamino)ethylsulfanyl]-2-phenylacetate is sourced from PubChem (CID 113338798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).