(3S)-3-(methylsulfanylcarbothioyloxymethyl)pyrrolidine-1-carboxylic acid

C8H13NO3S2 — CID 121256324

IUPAC(3S)-3-(methylsulfanylcarbothioyloxymethyl)pyrrolidine-1-carboxylic acid
SMILESCSC(=S)OC[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C8H13NO3S2/c1-14-8(13)12-5-6-2-3-9(4-6)7(10)11/h6H,2-5H2,1H3,(H,10,11)/t6-/m0/s1
InChIKeyQDBGYZNZOFIWKB-LURJTMIESA-N
MW235.33 g/mol
LogP1.65
Rot. Bonds2

About (3S)-3-(methylsulfanylcarbothioyloxymethyl)pyrrolidine-1-carboxylic acid

(3S)-3-(methylsulfanylcarbothioyloxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 121256324) has the molecular formula C8H13NO3S2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (3S)-3-(methylsulfanylcarbothioyloxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(methylsulfanylcarbothioyloxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID121256324
Molecular FormulaC8H13NO3S2
Molecular Weight235.33 g/mol
Exact Mass235.03
IUPAC Name(3S)-3-(methylsulfanylcarbothioyloxymethyl)pyrrolidine-1-carboxylic acid
SMILESCSC(=S)OC[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C8H13NO3S2/c1-14-8(13)12-5-6-2-3-9(4-6)7(10)11/h6H,2-5H2,1H3,(H,10,11)/t6-/m0/s1
InChIKeyQDBGYZNZOFIWKB-LURJTMIESA-N
XLogP1.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylic acid
CID 90457958
3-(aminomethyl)pyrrolidine-1-carboxylic acid
CID 18470958
(3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylic acid
CID 137462517
(3R)-3-aminopyrrolidine-1-carboxylic acid
CID 15336894
3-(butanoyloxymethyl)piperidine-1-carboxylic acid
CID 19081025
(3R)-3-(iodomethyl)pyrrolidine-1-carboxylic acid
CID 89158882
3-(2-acetyl-3-oxobutyl)pyrrolidine-1-carboxylic acid
CID 172776765
3-(2-oxoethyl)pyrrolidine-1-carboxylic acid
CID 123542775
(3R)-3-(hydroxymethyl)-N-methoxypyrrolidine-1-carboxamide
CID 130668438
(3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 89159066
(3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 121256393
3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 131747487

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(methylsulfanylcarbothioyloxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-(methylsulfanylcarbothioyloxymethyl)pyrrolidine-1-carboxylic acid (CID 121256324) is (3S)-3-(methylsulfanylcarbothioyloxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-(methylsulfanylcarbothioyloxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-(methylsulfanylcarbothioyloxymethyl)pyrrolidine-1-carboxylic acid is CSC(=S)OC[C@H]1CCN(C(=O)O)C1.
What is the InChIKey of (3S)-3-(methylsulfanylcarbothioyloxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is QDBGYZNZOFIWKB-LURJTMIESA-N. The full InChI is InChI=1S/C8H13NO3S2/c1-14-8(13)12-5-6-2-3-9(4-6)7(10)11/h6H,2-5H2,1H3,(H,10,11)/t6-/m0/s1.
What are the key properties of (3S)-3-(methylsulfanylcarbothioyloxymethyl)pyrrolidine-1-carboxylic acid?
(3S)-3-(methylsulfanylcarbothioyloxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 235.33 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(methylsulfanylcarbothioyloxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 121256324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).