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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Related Compounds

methyl (2S)-4-[[5-[(4-methoxyphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233149
5-phenyl-3-[[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 6958130
methyl (2R)-4-[[3-(2-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233220
methyl (2R)-4-[[3-(2-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233609
methyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233183
methyl (2S)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233546
methyl (2S)-4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233234
methyl (2S)-4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate
CID 9233056
methyl (2S,4S)-4-hydroxy-1-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]pyrrolidin-1-ium-2-carboxylate
CID 11938126
methyl (2R)-4-[[5-(2-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate
CID 9233624
2-[4-[[5-(4-tert-butylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1,4-diium-1-yl]-N-cyclopropylacetamide
CID 9282178
3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
CID 2393424

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).