(2R,4R)-4-methyl-1-methylsulfanylcarbothioylpyrrolidine-2-carboxylic acid

C8H13NO2S2 — CID 130857682

IUPAC(2R,4R)-4-methyl-1-methylsulfanylcarbothioylpyrrolidine-2-carboxylic acid
SMILESCSC(=S)N1C[C@H](C)C[C@@H]1C(=O)O
InChIInChI=1S/C8H13NO2S2/c1-5-3-6(7(10)11)9(4-5)8(12)13-2/h5-6H,3-4H2,1-2H3,(H,10,11)/t5-,6-/m1/s1
InChIKeyNSHPODPVBZRNPV-PHDIDXHHSA-N
MW219.33 g/mol
LogP1.43
Rot. Bonds1

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

(2R,4R)-4-methyl-1-methylsulfanylcarbothioylpyrrolidine-2-carboxylic acid (PubChem CID 130857682) has the molecular formula C8H13NO2S2 and a molecular weight of 219.33 g/mol. Its IUPAC name is (2R,4R)-4-methyl-1-methylsulfanylcarbothioylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-methyl-1-methylsulfanylcarbothioylpyrrolidine-2-carboxylic acid
PubChem CID130857682
Molecular FormulaC8H13NO2S2
Molecular Weight219.33 g/mol
Exact Mass219.04
IUPAC Name(2R,4R)-4-methyl-1-methylsulfanylcarbothioylpyrrolidine-2-carboxylic acid
SMILESCSC(=S)N1C[C@H](C)C[C@@H]1C(=O)O
InChIInChI=1S/C8H13NO2S2/c1-5-3-6(7(10)11)9(4-5)8(12)13-2/h5-6H,3-4H2,1-2H3,(H,10,11)/t5-,6-/m1/s1
InChIKeyNSHPODPVBZRNPV-PHDIDXHHSA-N
XLogP1.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66848111
(2R)-1,4-dimethylpyrrolidine-2-carboxylic acid
CID 175489667
1,4-dimethylpyrrolidine-2-carboxylic acid;ethane
CID 169199201
(2S)-4-hydroxy-1-(2,3,5-trimethylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 104939777
(2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 118245943
(2S,4S)-4-methyl-1-[(2S)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylic acid
CID 58212617
4-hydroxy-1-propanethioylpyrrolidine-2-carboxylic acid
CID 20648963
(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 123195717
(2S,4R)-2,4-dimethylpyrrolidine-1-carbonyl chloride
CID 53471285
(2S,4R)-4-hydroxy-1-[(2-methylcyclopropyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 63844255
1-(cyclobutanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 16775594
(2S,4S)-1-(cyclobutanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30046185

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-methyl-1-methylsulfanylcarbothioylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-4-methyl-1-methylsulfanylcarbothioylpyrrolidine-2-carboxylic acid (CID 130857682) is (2R,4R)-4-methyl-1-methylsulfanylcarbothioylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-methyl-1-methylsulfanylcarbothioylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-4-methyl-1-methylsulfanylcarbothioylpyrrolidine-2-carboxylic acid is CSC(=S)N1C[C@H](C)C[C@@H]1C(=O)O.
What is the InChIKey of (2R,4R)-4-methyl-1-methylsulfanylcarbothioylpyrrolidine-2-carboxylic acid?
The InChIKey is NSHPODPVBZRNPV-PHDIDXHHSA-N. The full InChI is InChI=1S/C8H13NO2S2/c1-5-3-6(7(10)11)9(4-5)8(12)13-2/h5-6H,3-4H2,1-2H3,(H,10,11)/t5-,6-/m1/s1.
What are the key properties of (2R,4R)-4-methyl-1-methylsulfanylcarbothioylpyrrolidine-2-carboxylic acid?
(2R,4R)-4-methyl-1-methylsulfanylcarbothioylpyrrolidine-2-carboxylic acid has a molecular weight of 219.33 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-methyl-1-methylsulfanylcarbothioylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 130857682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).