methyl (2R)-4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate

C15H18N3O3S2+ — CID 9233271

IUPACmethyl (2R)-4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate
SMILESCOC(=O)[C@H]1C[NH+](Cn2nc(-c3ccccc3)oc2=S)CCS1
InChIInChI=1S/C15H17N3O3S2/c1-20-14(19)12-9-17(7-8-23-12)10-18-15(22)21-13(16-18)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/p+1/t12-/m1/s1
InChIKeyVHMAVFBSHSXWHT-GFCCVEGCSA-O
MW352.46 g/mol
LogP1.00
Rot. Bonds4

About methyl (2R)-4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate

methyl (2R)-4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate (PubChem CID 9233271) has the molecular formula C15H18N3O3S2+ and a molecular weight of 352.46 g/mol. Its IUPAC name is methyl (2R)-4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate
PubChem CID9233271
Molecular FormulaC15H18N3O3S2+
Molecular Weight352.46 g/mol
Exact Mass352.08
IUPAC Namemethyl (2R)-4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate
SMILESCOC(=O)[C@H]1C[NH+](Cn2nc(-c3ccccc3)oc2=S)CCS1
InChIInChI=1S/C15H17N3O3S2/c1-20-14(19)12-9-17(7-8-23-12)10-18-15(22)21-13(16-18)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/p+1/t12-/m1/s1
InChIKeyVHMAVFBSHSXWHT-GFCCVEGCSA-O
XLogP1.00
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate?
The IUPAC name of methyl (2R)-4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate (CID 9233271) is methyl (2R)-4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate?
The canonical SMILES for methyl (2R)-4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate is COC(=O)[C@H]1C[NH+](Cn2nc(-c3ccccc3)oc2=S)CCS1.
What is the InChIKey of methyl (2R)-4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate?
The InChIKey is VHMAVFBSHSXWHT-GFCCVEGCSA-O. The full InChI is InChI=1S/C15H17N3O3S2/c1-20-14(19)12-9-17(7-8-23-12)10-18-15(22)21-13(16-18)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/p+1/t12-/m1/s1.
What are the key properties of methyl (2R)-4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate?
methyl (2R)-4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate has a molecular weight of 352.46 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate is sourced from PubChem (CID 9233271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).