(2S,4S)-5-ethylsulfanyl-3-hydroxy-4-methyl-2-(methylamino)pentanal

C9H19NO2S — CID 173362390

IUPAC(2S,4S)-5-ethylsulfanyl-3-hydroxy-4-methyl-2-(methylamino)pentanal
SMILESCCSC[C@@H](C)C(O)[C@@H](C=O)NC
InChIInChI=1S/C9H19NO2S/c1-4-13-6-7(2)9(12)8(5-11)10-3/h5,7-10,12H,4,6H2,1-3H3/t7-,8-,9?/m1/s1
InChIKeyUWNUTVFVAPVVPH-ZAZKALAHSA-N
MW205.32 g/mol
LogP0.52
Rot. Bonds7

About (2S,4S)-5-ethylsulfanyl-3-hydroxy-4-methyl-2-(methylamino)pentanal

(2S,4S)-5-ethylsulfanyl-3-hydroxy-4-methyl-2-(methylamino)pentanal (PubChem CID 173362390) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is (2S,4S)-5-ethylsulfanyl-3-hydroxy-4-methyl-2-(methylamino)pentanal.

Molecular Properties

Compound Name(2S,4S)-5-ethylsulfanyl-3-hydroxy-4-methyl-2-(methylamino)pentanal
PubChem CID173362390
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name(2S,4S)-5-ethylsulfanyl-3-hydroxy-4-methyl-2-(methylamino)pentanal
SMILESCCSC[C@@H](C)C(O)[C@@H](C=O)NC
InChIInChI=1S/C9H19NO2S/c1-4-13-6-7(2)9(12)8(5-11)10-3/h5,7-10,12H,4,6H2,1-3H3/t7-,8-,9?/m1/s1
InChIKeyUWNUTVFVAPVVPH-ZAZKALAHSA-N
XLogP0.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-5-ethylsulfanyl-3-hydroxy-4-methyl-2-(methylamino)pentanal?
The IUPAC name of (2S,4S)-5-ethylsulfanyl-3-hydroxy-4-methyl-2-(methylamino)pentanal (CID 173362390) is (2S,4S)-5-ethylsulfanyl-3-hydroxy-4-methyl-2-(methylamino)pentanal.
What is the SMILES notation for (2S,4S)-5-ethylsulfanyl-3-hydroxy-4-methyl-2-(methylamino)pentanal?
The canonical SMILES for (2S,4S)-5-ethylsulfanyl-3-hydroxy-4-methyl-2-(methylamino)pentanal is CCSC[C@@H](C)C(O)[C@@H](C=O)NC.
What is the InChIKey of (2S,4S)-5-ethylsulfanyl-3-hydroxy-4-methyl-2-(methylamino)pentanal?
The InChIKey is UWNUTVFVAPVVPH-ZAZKALAHSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-4-13-6-7(2)9(12)8(5-11)10-3/h5,7-10,12H,4,6H2,1-3H3/t7-,8-,9?/m1/s1.
What are the key properties of (2S,4S)-5-ethylsulfanyl-3-hydroxy-4-methyl-2-(methylamino)pentanal?
(2S,4S)-5-ethylsulfanyl-3-hydroxy-4-methyl-2-(methylamino)pentanal has a molecular weight of 205.32 g/mol, XLogP of 0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-5-ethylsulfanyl-3-hydroxy-4-methyl-2-(methylamino)pentanal is sourced from PubChem (CID 173362390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).