methyl (2S,4R)-4-sulfanylpyrrolidine-2-carboxylate

C6H11NO2S — CID 137346896

IUPACmethyl (2S,4R)-4-sulfanylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](S)CN1
InChIInChI=1S/C6H11NO2S/c1-9-6(8)5-2-4(10)3-7-5/h4-5,7,10H,2-3H2,1H3/t4-,5+/m1/s1
InChIKeyLDAXEFKQVFCZJY-UHNVWZDZSA-N
MW161.23 g/mol
LogP-0.18
Rot. Bonds1

About methyl (2S,4R)-4-sulfanylpyrrolidine-2-carboxylate

methyl (2S,4R)-4-sulfanylpyrrolidine-2-carboxylate (PubChem CID 137346896) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is methyl (2S,4R)-4-sulfanylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-sulfanylpyrrolidine-2-carboxylate
PubChem CID137346896
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC Namemethyl (2S,4R)-4-sulfanylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](S)CN1
InChIInChI=1S/C6H11NO2S/c1-9-6(8)5-2-4(10)3-7-5/h4-5,7,10H,2-3H2,1H3/t4-,5+/m1/s1
InChIKeyLDAXEFKQVFCZJY-UHNVWZDZSA-N
XLogP-0.18
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl (2S,4R)-4-sulfanylpyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-aziridine-2-carboxylate
CID 10329257
methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 7021050
methyl (2S)-4-iodopyrrolidine-2-carboxylate
CID 70651228
methyl (4R)-3-azabicyclo[4.1.0]heptane-4-carboxylate
CID 178103396
methyl (2S,4S)-4-methoxypyrrolidine-2-carboxylate
CID 14036209
methyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 12764090
methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate
CID 14036227
methyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate
CID 66880559
methyl 4-propanoyloxypyrrolidine-2-carboxylate;hydrochloride
CID 53410499
methyl 4-azidopyrrolidine-2-carboxylate
CID 14036246
methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate;hydrochloride
CID 14036226
methyl (2S,4S)-4-acetamidopyrrolidine-2-carboxylate
CID 122414579

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-sulfanylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-sulfanylpyrrolidine-2-carboxylate (CID 137346896) is methyl (2S,4R)-4-sulfanylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-sulfanylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-sulfanylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](S)CN1.
What is the InChIKey of methyl (2S,4R)-4-sulfanylpyrrolidine-2-carboxylate?
The InChIKey is LDAXEFKQVFCZJY-UHNVWZDZSA-N. The full InChI is InChI=1S/C6H11NO2S/c1-9-6(8)5-2-4(10)3-7-5/h4-5,7,10H,2-3H2,1H3/t4-,5+/m1/s1.
What are the key properties of methyl (2S,4R)-4-sulfanylpyrrolidine-2-carboxylate?
methyl (2S,4R)-4-sulfanylpyrrolidine-2-carboxylate has a molecular weight of 161.23 g/mol, XLogP of -0.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-sulfanylpyrrolidine-2-carboxylate is sourced from PubChem (CID 137346896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).