4-methylsulfanylpyrrolidine-2-carboxylic acid

C6H11NO2S — CID 13419864

IUPAC4-methylsulfanylpyrrolidine-2-carboxylic acid
SMILESCSC1CNC(C(=O)O)C1
InChIInChI=1S/C6H11NO2S/c1-10-4-2-5(6(8)9)7-3-4/h4-5,7H,2-3H2,1H3,(H,8,9)
InChIKeyKZLPQCNSZCKHAI-UHFFFAOYSA-N
MW161.23 g/mol
LogP0.16
Rot. Bonds2

About 4-methylsulfanylpyrrolidine-2-carboxylic acid

4-methylsulfanylpyrrolidine-2-carboxylic acid (PubChem CID 13419864) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is 4-methylsulfanylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methylsulfanylpyrrolidine-2-carboxylic acid
PubChem CID13419864
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC Name4-methylsulfanylpyrrolidine-2-carboxylic acid
SMILESCSC1CNC(C(=O)O)C1
InChIInChI=1S/C6H11NO2S/c1-10-4-2-5(6(8)9)7-3-4/h4-5,7H,2-3H2,1H3,(H,8,9)
InChIKeyKZLPQCNSZCKHAI-UHFFFAOYSA-N
XLogP0.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate
CID 14036227
methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate;hydrochloride
CID 14036226
4-methylpyrrolidine-2-carboxylic acid;hydrochloride
CID 71952985
(2S,4R)-4-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2-carboxylic acid
CID 131913501
(2S)-4-propan-2-ylpyrrolidine-2-carboxylic acid
CID 54517485
(2S,4S)-4-(2,3,4,5,6-pentadeuteriophenyl)sulfanylpyrrolidine-2-carboxylic acid
CID 71751645
(2S)-4-aminopyrrolidine-2-carboxylic acid
CID 21120376
(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid;hydrochloride
CID 11205991
(2S,4S,5R)-piperidine-2,4,5-tricarboxylic acid
CID 10822635
(2S)-4-tert-butylpyrrolidine-2-carboxylic acid
CID 68652206
(2S,4S)-4-(4-acetyloxyphenyl)sulfanylpyrrolidine-2-carboxylic acid
CID 54029940
3-methylsulfanylcyclobutane-1-carboxylic acid
CID 115011701

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanylpyrrolidine-2-carboxylic acid?
The IUPAC name of 4-methylsulfanylpyrrolidine-2-carboxylic acid (CID 13419864) is 4-methylsulfanylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-methylsulfanylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-methylsulfanylpyrrolidine-2-carboxylic acid is CSC1CNC(C(=O)O)C1.
What is the InChIKey of 4-methylsulfanylpyrrolidine-2-carboxylic acid?
The InChIKey is KZLPQCNSZCKHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S/c1-10-4-2-5(6(8)9)7-3-4/h4-5,7H,2-3H2,1H3,(H,8,9).
What are the key properties of 4-methylsulfanylpyrrolidine-2-carboxylic acid?
4-methylsulfanylpyrrolidine-2-carboxylic acid has a molecular weight of 161.23 g/mol, XLogP of 0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 13419864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).