methyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholin-4-ium-2-carboxylate

C13H21N4O2S2+ — CID 9233183

IUPACmethyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholin-4-ium-2-carboxylate
SMILESCOC(=O)[C@@H]1C[NH+](Cn2nc(C3CC3)n(C)c2=S)CCS1
InChIInChI=1S/C13H20N4O2S2/c1-15-11(9-3-4-9)14-17(13(15)20)8-16-5-6-21-10(7-16)12(18)19-2/h9-10H,3-8H2,1-2H3/p+1/t10-/m0/s1
InChIKeyDLJYSDAGZMAZRV-JTQLQIEISA-O
MW329.47 g/mol
LogP-0.04
Rot. Bonds4

About methyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholin-4-ium-2-carboxylate

methyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholin-4-ium-2-carboxylate (PubChem CID 9233183) has the molecular formula C13H21N4O2S2+ and a molecular weight of 329.47 g/mol. Its IUPAC name is methyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholin-4-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholin-4-ium-2-carboxylate
PubChem CID9233183
Molecular FormulaC13H21N4O2S2+
Molecular Weight329.47 g/mol
Exact Mass329.11
IUPAC Namemethyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholin-4-ium-2-carboxylate
SMILESCOC(=O)[C@@H]1C[NH+](Cn2nc(C3CC3)n(C)c2=S)CCS1
InChIInChI=1S/C13H20N4O2S2/c1-15-11(9-3-4-9)14-17(13(15)20)8-16-5-6-21-10(7-16)12(18)19-2/h9-10H,3-8H2,1-2H3/p+1/t10-/m0/s1
InChIKeyDLJYSDAGZMAZRV-JTQLQIEISA-O
XLogP-0.04
TPSA53.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 5-0.04
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-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233076
methyl (2R)-4-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233080
methyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholine-2-carboxylate
CID 9233184
methyl (2R)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233188
methyl (2R)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholine-2-carboxylate
CID 9233189

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholin-4-ium-2-carboxylate?
The IUPAC name of methyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholin-4-ium-2-carboxylate (CID 9233183) is methyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholin-4-ium-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholin-4-ium-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholin-4-ium-2-carboxylate is COC(=O)[C@@H]1C[NH+](Cn2nc(C3CC3)n(C)c2=S)CCS1.
What is the InChIKey of methyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholin-4-ium-2-carboxylate?
The InChIKey is DLJYSDAGZMAZRV-JTQLQIEISA-O. The full InChI is InChI=1S/C13H20N4O2S2/c1-15-11(9-3-4-9)14-17(13(15)20)8-16-5-6-21-10(7-16)12(18)19-2/h9-10H,3-8H2,1-2H3/p+1/t10-/m0/s1.
What are the key properties of methyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholin-4-ium-2-carboxylate?
methyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholin-4-ium-2-carboxylate has a molecular weight of 329.47 g/mol, XLogP of -0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholin-4-ium-2-carboxylate is sourced from PubChem (CID 9233183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).