methyl (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate

C13H17NO4S2 — CID 69416803

IUPACmethyl (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate
SMILESCOC(=O)[C@@H]1CSCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO4S2/c1-10-3-5-11(6-4-10)20(16,17)14-7-8-19-9-12(14)13(15)18-2/h3-6,12H,7-9H2,1-2H3/t12-/m0/s1
InChIKeyGLKMHMHIDVQROJ-LBPRGKRZSA-N
MW315.42 g/mol
LogP1.27
Rot. Bonds3

About methyl (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate

methyl (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate (PubChem CID 69416803) has the molecular formula C13H17NO4S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is methyl (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate
PubChem CID69416803
Molecular FormulaC13H17NO4S2
Molecular Weight315.42 g/mol
Exact Mass315.06
IUPAC Namemethyl (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate
SMILESCOC(=O)[C@@H]1CSCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO4S2/c1-10-3-5-11(6-4-10)20(16,17)14-7-8-19-9-12(14)13(15)18-2/h3-6,12H,7-9H2,1-2H3/t12-/m0/s1
InChIKeyGLKMHMHIDVQROJ-LBPRGKRZSA-N
XLogP1.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate?
The IUPAC name of methyl (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate (CID 69416803) is methyl (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate.
What is the SMILES notation for methyl (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate?
The canonical SMILES for methyl (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate is COC(=O)[C@@H]1CSCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate?
The InChIKey is GLKMHMHIDVQROJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO4S2/c1-10-3-5-11(6-4-10)20(16,17)14-7-8-19-9-12(14)13(15)18-2/h3-6,12H,7-9H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate?
methyl (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate has a molecular weight of 315.42 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate is sourced from PubChem (CID 69416803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).