(2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid

C8H13NO3S2 — CID 89433448

IUPAC(2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid
SMILESCSC(=S)O[C@@H]1C[C@@H](C(=O)O)N(C)C1
InChIInChI=1S/C8H13NO3S2/c1-9-4-5(12-8(13)14-2)3-6(9)7(10)11/h5-6H,3-4H2,1-2H3,(H,10,11)/t5-,6+/m1/s1
InChIKeyWLCVRBWUNUZOAS-RITPCOANSA-N
MW235.33 g/mol
LogP0.81
Rot. Bonds2

About (2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid

(2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid (PubChem CID 89433448) has the molecular formula C8H13NO3S2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid
PubChem CID89433448
Molecular FormulaC8H13NO3S2
Molecular Weight235.33 g/mol
Exact Mass235.03
IUPAC Name(2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid
SMILESCSC(=S)O[C@@H]1C[C@@H](C(=O)O)N(C)C1
InChIInChI=1S/C8H13NO3S2/c1-9-4-5(12-8(13)14-2)3-6(9)7(10)11/h5-6H,3-4H2,1-2H3,(H,10,11)/t5-,6+/m1/s1
InChIKeyWLCVRBWUNUZOAS-RITPCOANSA-N
XLogP0.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-acetyloxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride
CID 67766306
(2R,4R)-4-methoxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride
CID 66986168
benzyl (2S)-1-methyl-2,5-dihydropyrrole-2-carboxylate;benzyl (2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylate;(2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid;(2S)-1-methyl-2,5-dihydropyrrole-2-carboxylic acid;(2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid
CID 159409437
(2S,4S)-4-(carboxymethoxy)-1-methylpyrrolidine-2-carboxylic acid
CID 170367502
(2S,4S)-1-methyl-4-phenoxypyrrolidine-2-carboxylic acid
CID 58778842
(4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid
CID 58820492
(2R,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid
CID 58493970
(2R)-1,4-dimethylpyrrolidine-2-carboxylic acid
CID 175489667
1-methyl-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 20692683
(2S,4S)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride
CID 118989202
(2S,4R)-4-amino-1-methylpyrrolidine-2-carboxylic acid
CID 59097211
1,4-dimethylpyrrolidine-2-carboxylic acid;ethane
CID 169199201

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid (CID 89433448) is (2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid is CSC(=S)O[C@@H]1C[C@@H](C(=O)O)N(C)C1.
What is the InChIKey of (2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid?
The InChIKey is WLCVRBWUNUZOAS-RITPCOANSA-N. The full InChI is InChI=1S/C8H13NO3S2/c1-9-4-5(12-8(13)14-2)3-6(9)7(10)11/h5-6H,3-4H2,1-2H3,(H,10,11)/t5-,6+/m1/s1.
What are the key properties of (2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid has a molecular weight of 235.33 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-methyl-4-methylsulfanylcarbothioyloxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 89433448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).