(2S)-1-pyrrolidin-1-ium-1-yl-3-thiophen-2-ylsulfanylpropan-2-ol

C11H18NOS2+ — CID 6932306

IUPAC(2S)-1-pyrrolidin-1-ium-1-yl-3-thiophen-2-ylsulfanylpropan-2-ol
SMILESO[C@H](CSc1cccs1)C[NH+]1CCCC1
InChIInChI=1S/C11H17NOS2/c13-10(8-12-5-1-2-6-12)9-15-11-4-3-7-14-11/h3-4,7,10,13H,1-2,5-6,8-9H2/p+1/t10-/m0/s1
InChIKeyIRUHWTMTUBNYIU-JTQLQIEISA-O
MW244.40 g/mol
LogP0.88
Rot. Bonds5

About (2S)-1-pyrrolidin-1-ium-1-yl-3-thiophen-2-ylsulfanylpropan-2-ol

(2S)-1-pyrrolidin-1-ium-1-yl-3-thiophen-2-ylsulfanylpropan-2-ol (PubChem CID 6932306) has the molecular formula C11H18NOS2+ and a molecular weight of 244.40 g/mol. Its IUPAC name is (2S)-1-pyrrolidin-1-ium-1-yl-3-thiophen-2-ylsulfanylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-pyrrolidin-1-ium-1-yl-3-thiophen-2-ylsulfanylpropan-2-ol
PubChem CID6932306
Molecular FormulaC11H18NOS2+
Molecular Weight244.40 g/mol
Exact Mass244.08
IUPAC Name(2S)-1-pyrrolidin-1-ium-1-yl-3-thiophen-2-ylsulfanylpropan-2-ol
SMILESO[C@H](CSc1cccs1)C[NH+]1CCCC1
InChIInChI=1S/C11H17NOS2/c13-10(8-12-5-1-2-6-12)9-15-11-4-3-7-14-11/h3-4,7,10,13H,1-2,5-6,8-9H2/p+1/t10-/m0/s1
InChIKeyIRUHWTMTUBNYIU-JTQLQIEISA-O
XLogP0.88
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-pyrrolidin-1-ium-1-yl-3-thiophen-2-ylsulfanylpropan-2-ol?
The IUPAC name of (2S)-1-pyrrolidin-1-ium-1-yl-3-thiophen-2-ylsulfanylpropan-2-ol (CID 6932306) is (2S)-1-pyrrolidin-1-ium-1-yl-3-thiophen-2-ylsulfanylpropan-2-ol.
What is the SMILES notation for (2S)-1-pyrrolidin-1-ium-1-yl-3-thiophen-2-ylsulfanylpropan-2-ol?
The canonical SMILES for (2S)-1-pyrrolidin-1-ium-1-yl-3-thiophen-2-ylsulfanylpropan-2-ol is O[C@H](CSc1cccs1)C[NH+]1CCCC1.
What is the InChIKey of (2S)-1-pyrrolidin-1-ium-1-yl-3-thiophen-2-ylsulfanylpropan-2-ol?
The InChIKey is IRUHWTMTUBNYIU-JTQLQIEISA-O. The full InChI is InChI=1S/C11H17NOS2/c13-10(8-12-5-1-2-6-12)9-15-11-4-3-7-14-11/h3-4,7,10,13H,1-2,5-6,8-9H2/p+1/t10-/m0/s1.
What are the key properties of (2S)-1-pyrrolidin-1-ium-1-yl-3-thiophen-2-ylsulfanylpropan-2-ol?
(2S)-1-pyrrolidin-1-ium-1-yl-3-thiophen-2-ylsulfanylpropan-2-ol has a molecular weight of 244.40 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-pyrrolidin-1-ium-1-yl-3-thiophen-2-ylsulfanylpropan-2-ol is sourced from PubChem (CID 6932306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).