methyl 2-[(2S)-2-phenylthiomorpholin-4-yl]acetate

C13H17NO2S — CID 95629932

IUPACmethyl 2-[(2S)-2-phenylthiomorpholin-4-yl]acetate
SMILESCOC(=O)CN1CCS[C@@H](c2ccccc2)C1
InChIInChI=1S/C13H17NO2S/c1-16-13(15)10-14-7-8-17-12(9-14)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/t12-/m1/s1
InChIKeyHNGMQXILFQCHIW-GFCCVEGCSA-N
MW251.35 g/mol
LogP1.95
Rot. Bonds3

About methyl 2-[(2S)-2-phenylthiomorpholin-4-yl]acetate

methyl 2-[(2S)-2-phenylthiomorpholin-4-yl]acetate (PubChem CID 95629932) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is methyl 2-[(2S)-2-phenylthiomorpholin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-2-phenylthiomorpholin-4-yl]acetate
PubChem CID95629932
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Namemethyl 2-[(2S)-2-phenylthiomorpholin-4-yl]acetate
SMILESCOC(=O)CN1CCS[C@@H](c2ccccc2)C1
InChIInChI=1S/C13H17NO2S/c1-16-13(15)10-14-7-8-17-12(9-14)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/t12-/m1/s1
InChIKeyHNGMQXILFQCHIW-GFCCVEGCSA-N
XLogP1.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-2-phenylthiomorpholin-4-yl]acetate?
The IUPAC name of methyl 2-[(2S)-2-phenylthiomorpholin-4-yl]acetate (CID 95629932) is methyl 2-[(2S)-2-phenylthiomorpholin-4-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-2-phenylthiomorpholin-4-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-2-phenylthiomorpholin-4-yl]acetate is COC(=O)CN1CCS[C@@H](c2ccccc2)C1.
What is the InChIKey of methyl 2-[(2S)-2-phenylthiomorpholin-4-yl]acetate?
The InChIKey is HNGMQXILFQCHIW-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-16-13(15)10-14-7-8-17-12(9-14)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/t12-/m1/s1.
What are the key properties of methyl 2-[(2S)-2-phenylthiomorpholin-4-yl]acetate?
methyl 2-[(2S)-2-phenylthiomorpholin-4-yl]acetate has a molecular weight of 251.35 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-2-phenylthiomorpholin-4-yl]acetate is sourced from PubChem (CID 95629932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).