ethyl 2-[1-(methylamino)-1-phenylpropan-2-yl]sulfanylacetate

C14H21NO2S — CID 64612721

IUPACethyl 2-[1-(methylamino)-1-phenylpropan-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC(C)C(NC)c1ccccc1
InChIInChI=1S/C14H21NO2S/c1-4-17-13(16)10-18-11(2)14(15-3)12-8-6-5-7-9-12/h5-9,11,14-15H,4,10H2,1-3H3
InChIKeyXVPKMFDELZHDFJ-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.63
Rot. Bonds7

About ethyl 2-[1-(methylamino)-1-phenylpropan-2-yl]sulfanylacetate

ethyl 2-[1-(methylamino)-1-phenylpropan-2-yl]sulfanylacetate (PubChem CID 64612721) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is ethyl 2-[1-(methylamino)-1-phenylpropan-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[1-(methylamino)-1-phenylpropan-2-yl]sulfanylacetate
PubChem CID64612721
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Nameethyl 2-[1-(methylamino)-1-phenylpropan-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC(C)C(NC)c1ccccc1
InChIInChI=1S/C14H21NO2S/c1-4-17-13(16)10-18-11(2)14(15-3)12-8-6-5-7-9-12/h5-9,11,14-15H,4,10H2,1-3H3
InChIKeyXVPKMFDELZHDFJ-UHFFFAOYSA-N
XLogP2.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpropanoic acid
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ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl 2-(2-ethylphenyl)sulfanylacetate
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ethyl (2S,3S)-3-acetamido-2-methyl-3-phenylpropanoate
CID 70863317
ethyl 3-[ethoxycarbonyl(ethyl)amino]-3-phenylpropanoate
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ethyl 3-phenyl-3-(1-phenylethylamino)propanoate
CID 76738630
ethyl (2S)-2-phenylpropanoate
CID 7204861

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(methylamino)-1-phenylpropan-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[1-(methylamino)-1-phenylpropan-2-yl]sulfanylacetate (CID 64612721) is ethyl 2-[1-(methylamino)-1-phenylpropan-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[1-(methylamino)-1-phenylpropan-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[1-(methylamino)-1-phenylpropan-2-yl]sulfanylacetate is CCOC(=O)CSC(C)C(NC)c1ccccc1.
What is the InChIKey of ethyl 2-[1-(methylamino)-1-phenylpropan-2-yl]sulfanylacetate?
The InChIKey is XVPKMFDELZHDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-4-17-13(16)10-18-11(2)14(15-3)12-8-6-5-7-9-12/h5-9,11,14-15H,4,10H2,1-3H3.
What are the key properties of ethyl 2-[1-(methylamino)-1-phenylpropan-2-yl]sulfanylacetate?
ethyl 2-[1-(methylamino)-1-phenylpropan-2-yl]sulfanylacetate has a molecular weight of 267.39 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(methylamino)-1-phenylpropan-2-yl]sulfanylacetate is sourced from PubChem (CID 64612721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).