[(2R)-1-[2-(2H-chromen-3-ylmethylidene)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride

C15H20ClN3O2S — CID 71965958

IUPAC[(2R)-1-[2-(2H-chromen-3-ylmethylidene)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride
SMILESCSCC[C@@H]([NH3+])C(=O)NN=CC1=Cc2ccccc2OC1.[Cl-]
InChIInChI=1S/C15H19N3O2S.ClH/c1-21-7-6-13(16)15(19)18-17-9-11-8-12-4-2-3-5-14(12)20-10-11;/h2-5,8-9,13H,6-7,10,16H2,1H3,(H,18,19);1H/t13-;/m1./s1
InChIKeyLGNZEDYQBKLCNS-BTQNPOSSSA-N
MW341.86 g/mol
LogP-2.07
Rot. Bonds6

About [(2R)-1-[2-(2H-chromen-3-ylmethylidene)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride

[(2R)-1-[2-(2H-chromen-3-ylmethylidene)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride (PubChem CID 71965958) has the molecular formula C15H20ClN3O2S and a molecular weight of 341.86 g/mol. Its IUPAC name is [(2R)-1-[2-(2H-chromen-3-ylmethylidene)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2R)-1-[2-(2H-chromen-3-ylmethylidene)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride
PubChem CID71965958
Molecular FormulaC15H20ClN3O2S
Molecular Weight341.86 g/mol
Exact Mass341.10
IUPAC Name[(2R)-1-[2-(2H-chromen-3-ylmethylidene)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride
SMILESCSCC[C@@H]([NH3+])C(=O)NN=CC1=Cc2ccccc2OC1.[Cl-]
InChIInChI=1S/C15H19N3O2S.ClH/c1-21-7-6-13(16)15(19)18-17-9-11-8-12-4-2-3-5-14(12)20-10-11;/h2-5,8-9,13H,6-7,10,16H2,1H3,(H,18,19);1H/t13-;/m1./s1
InChIKeyLGNZEDYQBKLCNS-BTQNPOSSSA-N
XLogP-2.07
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 5-2.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-(2H-chromen-3-ylmethylidene)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride?
The IUPAC name of [(2R)-1-[2-(2H-chromen-3-ylmethylidene)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride (CID 71965958) is [(2R)-1-[2-(2H-chromen-3-ylmethylidene)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride.
What is the SMILES notation for [(2R)-1-[2-(2H-chromen-3-ylmethylidene)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride?
The canonical SMILES for [(2R)-1-[2-(2H-chromen-3-ylmethylidene)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride is CSCC[C@@H]([NH3+])C(=O)NN=CC1=Cc2ccccc2OC1.[Cl-].
What is the InChIKey of [(2R)-1-[2-(2H-chromen-3-ylmethylidene)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride?
The InChIKey is LGNZEDYQBKLCNS-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H19N3O2S.ClH/c1-21-7-6-13(16)15(19)18-17-9-11-8-12-4-2-3-5-14(12)20-10-11;/h2-5,8-9,13H,6-7,10,16H2,1H3,(H,18,19);1H/t13-;/m1./s1.
What are the key properties of [(2R)-1-[2-(2H-chromen-3-ylmethylidene)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride?
[(2R)-1-[2-(2H-chromen-3-ylmethylidene)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride has a molecular weight of 341.86 g/mol, XLogP of -2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-(2H-chromen-3-ylmethylidene)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]azanium chloride is sourced from PubChem (CID 71965958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).