ethyl 2-[[(2S)-1-(4-chlorophenyl)sulfanylpropan-2-yl]amino]acetate

C13H18ClNO2S — CID 70551470

IUPACethyl 2-[[(2S)-1-(4-chlorophenyl)sulfanylpropan-2-yl]amino]acetate
SMILESCCOC(=O)CN[C@@H](C)CSc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2S/c1-3-17-13(16)8-15-10(2)9-18-12-6-4-11(14)5-7-12/h4-7,10,15H,3,8-9H2,1-2H3/t10-/m0/s1
InChIKeyUBBXJCYSBAWBFN-JTQLQIEISA-N
MW287.81 g/mol
LogP2.97
Rot. Bonds7

About ethyl 2-[[(2S)-1-(4-chlorophenyl)sulfanylpropan-2-yl]amino]acetate

ethyl 2-[[(2S)-1-(4-chlorophenyl)sulfanylpropan-2-yl]amino]acetate (PubChem CID 70551470) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is ethyl 2-[[(2S)-1-(4-chlorophenyl)sulfanylpropan-2-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-1-(4-chlorophenyl)sulfanylpropan-2-yl]amino]acetate
PubChem CID70551470
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Nameethyl 2-[[(2S)-1-(4-chlorophenyl)sulfanylpropan-2-yl]amino]acetate
SMILESCCOC(=O)CN[C@@H](C)CSc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2S/c1-3-17-13(16)8-15-10(2)9-18-12-6-4-11(14)5-7-12/h4-7,10,15H,3,8-9H2,1-2H3/t10-/m0/s1
InChIKeyUBBXJCYSBAWBFN-JTQLQIEISA-N
XLogP2.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-1-(4-chlorophenyl)sulfanylpropan-2-yl]amino]acetate?
The IUPAC name of ethyl 2-[[(2S)-1-(4-chlorophenyl)sulfanylpropan-2-yl]amino]acetate (CID 70551470) is ethyl 2-[[(2S)-1-(4-chlorophenyl)sulfanylpropan-2-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-1-(4-chlorophenyl)sulfanylpropan-2-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-1-(4-chlorophenyl)sulfanylpropan-2-yl]amino]acetate is CCOC(=O)CN[C@@H](C)CSc1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[[(2S)-1-(4-chlorophenyl)sulfanylpropan-2-yl]amino]acetate?
The InChIKey is UBBXJCYSBAWBFN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-3-17-13(16)8-15-10(2)9-18-12-6-4-11(14)5-7-12/h4-7,10,15H,3,8-9H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-1-(4-chlorophenyl)sulfanylpropan-2-yl]amino]acetate?
ethyl 2-[[(2S)-1-(4-chlorophenyl)sulfanylpropan-2-yl]amino]acetate has a molecular weight of 287.81 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-1-(4-chlorophenyl)sulfanylpropan-2-yl]amino]acetate is sourced from PubChem (CID 70551470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).