2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]acetic acid

C8H15NO2S — CID 20680525

IUPAC2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]acetic acid
SMILESCN1CCC[C@H]1CSCC(=O)O
InChIInChI=1S/C8H15NO2S/c1-9-4-2-3-7(9)5-12-6-8(10)11/h7H,2-6H2,1H3,(H,10,11)/t7-/m0/s1
InChIKeyHQLGARQHXINRFQ-ZETCQYMHSA-N
MW189.28 g/mol
LogP0.90
Rot. Bonds4

About 2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]acetic acid

2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]acetic acid (PubChem CID 20680525) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]acetic acid
PubChem CID20680525
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]acetic acid
SMILESCN1CCC[C@H]1CSCC(=O)O
InChIInChI=1S/C8H15NO2S/c1-9-4-2-3-7(9)5-12-6-8(10)11/h7H,2-6H2,1H3,(H,10,11)/t7-/m0/s1
InChIKeyHQLGARQHXINRFQ-ZETCQYMHSA-N
XLogP0.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]acetic acid (CID 20680525) is 2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]acetic acid is CN1CCC[C@H]1CSCC(=O)O.
What is the InChIKey of 2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]acetic acid?
The InChIKey is HQLGARQHXINRFQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-9-4-2-3-7(9)5-12-6-8(10)11/h7H,2-6H2,1H3,(H,10,11)/t7-/m0/s1.
What are the key properties of 2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]acetic acid?
2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]acetic acid has a molecular weight of 189.28 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 20680525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).