2-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid

C8H13NO2S2 — CID 2838754

IUPAC2-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid
SMILESCC(SC(=S)N1CCCC1)C(=O)O
InChIInChI=1S/C8H13NO2S2/c1-6(7(10)11)13-8(12)9-4-2-3-5-9/h6H,2-5H2,1H3,(H,10,11)
InChIKeyHKLKLWSFCZPILB-UHFFFAOYSA-N
MW219.33 g/mol
LogP1.57
Rot. Bonds2

About 2-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid

2-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid (PubChem CID 2838754) has the molecular formula C8H13NO2S2 and a molecular weight of 219.33 g/mol. Its IUPAC name is 2-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid
PubChem CID2838754
Molecular FormulaC8H13NO2S2
Molecular Weight219.33 g/mol
Exact Mass219.04
IUPAC Name2-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid
SMILESCC(SC(=S)N1CCCC1)C(=O)O
InChIInChI=1S/C8H13NO2S2/c1-6(7(10)11)13-8(12)9-4-2-3-5-9/h6H,2-5H2,1H3,(H,10,11)
InChIKeyHKLKLWSFCZPILB-UHFFFAOYSA-N
XLogP1.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.57
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

2-(Pyrrolidine-1-carbothioylsulfanyl)acetic acid
CID 257499
3-(2,4-Dithioxo-1,3-thiazolidin-3-yl)propanoic acid
CID 328964
3-(Pyrrolidine-1-carbothioylsulfanyl)-propionic acid
CID 745477
Propionic acid, 2-methyl-2-((1-pyrrolidinylmethyl)thio)-
CID 3021955
Methyl 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
CID 4962094
Methyl 3-(pyrrolidine-1-carbothioylsulfanyl)propanoate
CID 11608332
3-(4,4-Dimethyl-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid
CID 275669
4-(5-Methyl-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)butanoic acid
CID 4762457
3-(Diethylcarbamothioylsulfanyl)propanoic acid
CID 9484277
2-Methyl-3-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid
CID 11085688
2-(3-Methyl-5-sulfanylidene-1,3-thiazolidin-2-yl)acetic acid
CID 57000569
4-(Dibutylcarbamothioylsulfanyl)butanoic acid
CID 58858712

Frequently Asked Questions

What is the IUPAC name of 2-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid?
The IUPAC name of 2-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid (CID 2838754) is 2-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid.
What is the SMILES notation for 2-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid?
The canonical SMILES for 2-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid is CC(SC(=S)N1CCCC1)C(=O)O.
What is the InChIKey of 2-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid?
The InChIKey is HKLKLWSFCZPILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S2/c1-6(7(10)11)13-8(12)9-4-2-3-5-9/h6H,2-5H2,1H3,(H,10,11).
What are the key properties of 2-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid?
2-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid has a molecular weight of 219.33 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid is sourced from PubChem (CID 2838754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).