diethyl-[(2S)-2-hydroxy-3-thiophen-2-ylsulfanylpropyl]azanium

C11H20NOS2+ — CID 6932302

IUPACdiethyl-[(2S)-2-hydroxy-3-thiophen-2-ylsulfanylpropyl]azanium
SMILESCC[NH+](CC)C[C@H](O)CSc1cccs1
InChIInChI=1S/C11H19NOS2/c1-3-12(4-2)8-10(13)9-15-11-6-5-7-14-11/h5-7,10,13H,3-4,8-9H2,1-2H3/p+1/t10-/m0/s1
InChIKeyQDWKEXRGGFNXKG-JTQLQIEISA-O
MW246.42 g/mol
LogP1.13
Rot. Bonds7

About diethyl-[(2S)-2-hydroxy-3-thiophen-2-ylsulfanylpropyl]azanium

diethyl-[(2S)-2-hydroxy-3-thiophen-2-ylsulfanylpropyl]azanium (PubChem CID 6932302) has the molecular formula C11H20NOS2+ and a molecular weight of 246.42 g/mol. Its IUPAC name is diethyl-[(2S)-2-hydroxy-3-thiophen-2-ylsulfanylpropyl]azanium.

Molecular Properties

Compound Namediethyl-[(2S)-2-hydroxy-3-thiophen-2-ylsulfanylpropyl]azanium
PubChem CID6932302
Molecular FormulaC11H20NOS2+
Molecular Weight246.42 g/mol
Exact Mass246.10
IUPAC Namediethyl-[(2S)-2-hydroxy-3-thiophen-2-ylsulfanylpropyl]azanium
SMILESCC[NH+](CC)C[C@H](O)CSc1cccs1
InChIInChI=1S/C11H19NOS2/c1-3-12(4-2)8-10(13)9-15-11-6-5-7-14-11/h5-7,10,13H,3-4,8-9H2,1-2H3/p+1/t10-/m0/s1
InChIKeyQDWKEXRGGFNXKG-JTQLQIEISA-O
XLogP1.13
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of diethyl-[(2S)-2-hydroxy-3-thiophen-2-ylsulfanylpropyl]azanium?
The IUPAC name of diethyl-[(2S)-2-hydroxy-3-thiophen-2-ylsulfanylpropyl]azanium (CID 6932302) is diethyl-[(2S)-2-hydroxy-3-thiophen-2-ylsulfanylpropyl]azanium.
What is the SMILES notation for diethyl-[(2S)-2-hydroxy-3-thiophen-2-ylsulfanylpropyl]azanium?
The canonical SMILES for diethyl-[(2S)-2-hydroxy-3-thiophen-2-ylsulfanylpropyl]azanium is CC[NH+](CC)C[C@H](O)CSc1cccs1.
What is the InChIKey of diethyl-[(2S)-2-hydroxy-3-thiophen-2-ylsulfanylpropyl]azanium?
The InChIKey is QDWKEXRGGFNXKG-JTQLQIEISA-O. The full InChI is InChI=1S/C11H19NOS2/c1-3-12(4-2)8-10(13)9-15-11-6-5-7-14-11/h5-7,10,13H,3-4,8-9H2,1-2H3/p+1/t10-/m0/s1.
What are the key properties of diethyl-[(2S)-2-hydroxy-3-thiophen-2-ylsulfanylpropyl]azanium?
diethyl-[(2S)-2-hydroxy-3-thiophen-2-ylsulfanylpropyl]azanium has a molecular weight of 246.42 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[(2S)-2-hydroxy-3-thiophen-2-ylsulfanylpropyl]azanium is sourced from PubChem (CID 6932302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).