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

C8H15NO2S — CID 22056680

IUPAC2-[(1-methylpyrrolidin-2-yl)methylsulfanyl]acetic acid
SMILESCN1CCCC1CSCC(=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)
InChIKeyHQLGARQHXINRFQ-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.90
Rot. Bonds4

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

2-[(1-methylpyrrolidin-2-yl)methylsulfanyl]acetic acid (PubChem CID 22056680) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 2-[(1-methylpyrrolidin-2-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(1-methylpyrrolidin-2-yl)methylsulfanyl]acetic acid
PubChem CID22056680
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name2-[(1-methylpyrrolidin-2-yl)methylsulfanyl]acetic acid
SMILESCN1CCCC1CSCC(=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)
InChIKeyHQLGARQHXINRFQ-UHFFFAOYSA-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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Related Compounds

2-[(4-Fluoro-1-methylpyrrolidin-2-yl)methylsulfanyl]acetic acid
CID 134533992
2-[(4-Fluoro-1-propan-2-ylpyrrolidin-3-yl)methylsulfanyl]acetic acid
CID 139341790
2-[(4-Fluoro-1-propan-2-ylpyrrolidin-2-yl)methylsulfanyl]acetic acid
CID 153412182
2-[(1-Tert-butyl-4-fluoropyrrolidin-2-yl)methylsulfanyl]acetic acid
CID 153412185
2-[(4,4-Difluoro-1-propan-2-ylpyrrolidin-2-yl)methylsulfanyl]acetic acid
CID 153412187
2-[(1-Tert-butyl-4,4-difluoropyrrolidin-2-yl)methylsulfanyl]acetic acid
CID 153412252
2-[(1-Ethyl-4-fluoropyrrolidin-2-yl)methylsulfanyl]acetic acid
CID 155049740
2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]acetic acid
CID 20680525
(2R)-1-(3-acetylsulfanylpentanethioyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57170374
2-[(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)sulfanyl]acetic acid
CID 57496829
2-(4-Cyclohexylsulfanyl-2-ethylpyrrolidin-1-yl)acetic acid
CID 91365522
(2S)-2-(2-acetylsulfanylethyl)pyrrolidine-1-carboxylic acid
CID 134325313

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrrolidin-2-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(1-methylpyrrolidin-2-yl)methylsulfanyl]acetic acid (CID 22056680) is 2-[(1-methylpyrrolidin-2-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(1-methylpyrrolidin-2-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(1-methylpyrrolidin-2-yl)methylsulfanyl]acetic acid is CN1CCCC1CSCC(=O)O.
What is the InChIKey of 2-[(1-methylpyrrolidin-2-yl)methylsulfanyl]acetic acid?
The InChIKey is HQLGARQHXINRFQ-UHFFFAOYSA-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).
What are the key properties of 2-[(1-methylpyrrolidin-2-yl)methylsulfanyl]acetic acid?
2-[(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-[(1-methylpyrrolidin-2-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 22056680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).