methyl (3S,5R,6R)-6-(3-chlorophenyl)-6-hydroxy-5-methylthiomorpholine-3-carboxylate

C13H16ClNO3S — CID 141488107

IUPACmethyl (3S,5R,6R)-6-(3-chlorophenyl)-6-hydroxy-5-methylthiomorpholine-3-carboxylate
SMILESCOC(=O)[C@H]1CS[C@](O)(c2cccc(Cl)c2)[C@@H](C)N1
InChIInChI=1S/C13H16ClNO3S/c1-8-13(17,9-4-3-5-10(14)6-9)19-7-11(15-8)12(16)18-2/h3-6,8,11,15,17H,7H2,1-2H3/t8-,11-,13+/m1/s1
InChIKeyZTAIXSJZTRMPRZ-DYLAAIIWSA-N
MW301.80 g/mol
LogP1.75
Rot. Bonds2

About methyl (3S,5R,6R)-6-(3-chlorophenyl)-6-hydroxy-5-methylthiomorpholine-3-carboxylate

methyl (3S,5R,6R)-6-(3-chlorophenyl)-6-hydroxy-5-methylthiomorpholine-3-carboxylate (PubChem CID 141488107) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is methyl (3S,5R,6R)-6-(3-chlorophenyl)-6-hydroxy-5-methylthiomorpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5R,6R)-6-(3-chlorophenyl)-6-hydroxy-5-methylthiomorpholine-3-carboxylate
PubChem CID141488107
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Namemethyl (3S,5R,6R)-6-(3-chlorophenyl)-6-hydroxy-5-methylthiomorpholine-3-carboxylate
SMILESCOC(=O)[C@H]1CS[C@](O)(c2cccc(Cl)c2)[C@@H](C)N1
InChIInChI=1S/C13H16ClNO3S/c1-8-13(17,9-4-3-5-10(14)6-9)19-7-11(15-8)12(16)18-2/h3-6,8,11,15,17H,7H2,1-2H3/t8-,11-,13+/m1/s1
InChIKeyZTAIXSJZTRMPRZ-DYLAAIIWSA-N
XLogP1.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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diethyl 1-(3-chlorophenyl)cyclopropane-1,2-dicarboxylate
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N-[1-(3-chlorophenyl)cyclopropyl]-4-methylbenzamide
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Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R,6R)-6-(3-chlorophenyl)-6-hydroxy-5-methylthiomorpholine-3-carboxylate?
The IUPAC name of methyl (3S,5R,6R)-6-(3-chlorophenyl)-6-hydroxy-5-methylthiomorpholine-3-carboxylate (CID 141488107) is methyl (3S,5R,6R)-6-(3-chlorophenyl)-6-hydroxy-5-methylthiomorpholine-3-carboxylate.
What is the SMILES notation for methyl (3S,5R,6R)-6-(3-chlorophenyl)-6-hydroxy-5-methylthiomorpholine-3-carboxylate?
The canonical SMILES for methyl (3S,5R,6R)-6-(3-chlorophenyl)-6-hydroxy-5-methylthiomorpholine-3-carboxylate is COC(=O)[C@H]1CS[C@](O)(c2cccc(Cl)c2)[C@@H](C)N1.
What is the InChIKey of methyl (3S,5R,6R)-6-(3-chlorophenyl)-6-hydroxy-5-methylthiomorpholine-3-carboxylate?
The InChIKey is ZTAIXSJZTRMPRZ-DYLAAIIWSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-8-13(17,9-4-3-5-10(14)6-9)19-7-11(15-8)12(16)18-2/h3-6,8,11,15,17H,7H2,1-2H3/t8-,11-,13+/m1/s1.
What are the key properties of methyl (3S,5R,6R)-6-(3-chlorophenyl)-6-hydroxy-5-methylthiomorpholine-3-carboxylate?
methyl (3S,5R,6R)-6-(3-chlorophenyl)-6-hydroxy-5-methylthiomorpholine-3-carboxylate has a molecular weight of 301.80 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R,6R)-6-(3-chlorophenyl)-6-hydroxy-5-methylthiomorpholine-3-carboxylate is sourced from PubChem (CID 141488107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).