[(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]-methanidylazanium

C8H17NO2S — CID 58680117

IUPAC[(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]-methanidylazanium
SMILES[CH2-][NH2+][C@@H](CCSC)C(=O)OCC
InChIInChI=1S/C8H17NO2S/c1-4-11-8(10)7(9-2)5-6-12-3/h7H,2,4-6,9H2,1,3H3/t7-/m0/s1
InChIKeyYRPBEWVUHZXLTF-ZETCQYMHSA-N
MW191.30 g/mol
LogP0.03
Rot. Bonds6

About [(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]-methanidylazanium

[(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]-methanidylazanium (PubChem CID 58680117) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is [(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]-methanidylazanium.

Molecular Properties

Compound Name[(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]-methanidylazanium
PubChem CID58680117
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name[(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]-methanidylazanium
SMILES[CH2-][NH2+][C@@H](CCSC)C(=O)OCC
InChIInChI=1S/C8H17NO2S/c1-4-11-8(10)7(9-2)5-6-12-3/h7H,2,4-6,9H2,1,3H3/t7-/m0/s1
InChIKeyYRPBEWVUHZXLTF-ZETCQYMHSA-N
XLogP0.03
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]-methanidylazanium?
The IUPAC name of [(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]-methanidylazanium (CID 58680117) is [(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]-methanidylazanium.
What is the SMILES notation for [(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]-methanidylazanium?
The canonical SMILES for [(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]-methanidylazanium is [CH2-][NH2+][C@@H](CCSC)C(=O)OCC.
What is the InChIKey of [(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]-methanidylazanium?
The InChIKey is YRPBEWVUHZXLTF-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-4-11-8(10)7(9-2)5-6-12-3/h7H,2,4-6,9H2,1,3H3/t7-/m0/s1.
What are the key properties of [(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]-methanidylazanium?
[(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]-methanidylazanium has a molecular weight of 191.30 g/mol, XLogP of 0.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl]-methanidylazanium is sourced from PubChem (CID 58680117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).