3-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid

C8H13NO2S2 — CID 745477

IUPAC3-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid
SMILESO=C(O)CCSC(=S)N1CCCC1
InChIInChI=1S/C8H13NO2S2/c10-7(11)3-6-13-8(12)9-4-1-2-5-9/h1-6H2,(H,10,11)
InChIKeyURZBSRHINJVZFL-UHFFFAOYSA-N
MW219.33 g/mol
LogP1.58
Rot. Bonds3

About 3-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid

3-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid (PubChem CID 745477) has the molecular formula C8H13NO2S2 and a molecular weight of 219.33 g/mol. Its IUPAC name is 3-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid
PubChem CID745477
Molecular FormulaC8H13NO2S2
Molecular Weight219.33 g/mol
Exact Mass219.04
IUPAC Name3-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid
SMILESO=C(O)CCSC(=S)N1CCCC1
InChIInChI=1S/C8H13NO2S2/c10-7(11)3-6-13-8(12)9-4-1-2-5-9/h1-6H2,(H,10,11)
InChIKeyURZBSRHINJVZFL-UHFFFAOYSA-N
XLogP1.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid 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

2-(Pyrrolidine-1-carbothioylsulfanyl)acetic acid
CID 257499
2-(Pyrrolidine-1-carbothioylsulfanyl)-propionic acid
CID 2838754
3-(2,4-Dithioxo-1,3-thiazolidin-3-yl)propanoic acid
CID 328964
Methyl 3-(pyrrolidine-1-carbothioylsulfanyl)propanoate
CID 11608332
3-(4,4-Dimethyl-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid
CID 275669
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
2-(2-Oxopyrrolidine-1-carbothioyl)sulfanylpropanoic acid
CID 59347146
4-(4-Methyl-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid
CID 87645397
3-(2-Sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid
CID 87645553

Frequently Asked Questions

What is the IUPAC name of 3-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid?
The IUPAC name of 3-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid (CID 745477) is 3-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid?
The canonical SMILES for 3-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid is O=C(O)CCSC(=S)N1CCCC1.
What is the InChIKey of 3-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid?
The InChIKey is URZBSRHINJVZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S2/c10-7(11)3-6-13-8(12)9-4-1-2-5-9/h1-6H2,(H,10,11).
What are the key properties of 3-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid?
3-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid has a molecular weight of 219.33 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrrolidine-1-carbothioylsulfanyl)propanoic acid is sourced from PubChem (CID 745477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).