3-pyrrolidin-3-ylsulfanylpropanoic acid

C7H13NO2S — CID 19736783

IUPAC3-pyrrolidin-3-ylsulfanylpropanoic acid
SMILESO=C(O)CCSC1CCNC1
InChIInChI=1S/C7H13NO2S/c9-7(10)2-4-11-6-1-3-8-5-6/h6,8H,1-5H2,(H,9,10)
InChIKeyWVTGHTSLFZRGTC-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.56
Rot. Bonds4

About 3-pyrrolidin-3-ylsulfanylpropanoic acid

3-pyrrolidin-3-ylsulfanylpropanoic acid (PubChem CID 19736783) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 3-pyrrolidin-3-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name3-pyrrolidin-3-ylsulfanylpropanoic acid
PubChem CID19736783
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name3-pyrrolidin-3-ylsulfanylpropanoic acid
SMILESO=C(O)CCSC1CCNC1
InChIInChI=1S/C7H13NO2S/c9-7(10)2-4-11-6-1-3-8-5-6/h6,8H,1-5H2,(H,9,10)
InChIKeyWVTGHTSLFZRGTC-UHFFFAOYSA-N
XLogP0.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-Oxo-2-pyrrolidinyl)sulfanyl]acetic acid
CID 3712406
(4R)-2-Propyl-1,3-thiazolidine-4-carboxylic acid
CID 44370379
2-Propylthiazolidine-4-carboxylic acid
CID 165189
2-Thiazolidineacetic acid
CID 13451615
5-Thiazolidineacetic acid
CID 22276171
(2R,4R)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 40549038
2-(1,3-Thiazolidin-2-yl)acetic acid;hydrochloride
CID 13451616
2-(1,3-Thiazolidin-2-yl)propanoic acid;hydrochloride
CID 13451618
2-(2-Methyl-1,3-thiazolidin-2-yl)acetic acid
CID 13877363
3-(2-Oxopyrrolidin-3-yl)sulfanylpropanoic acid
CID 19993836
2,2-Dimethyl-1,3-thiazolidine-5-carboxylic acid
CID 20369847
(4R)-2-(3-aminopropyl)-1,3-thiazolidine-4-carboxylic acid
CID 24804687

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-3-ylsulfanylpropanoic acid?
The IUPAC name of 3-pyrrolidin-3-ylsulfanylpropanoic acid (CID 19736783) is 3-pyrrolidin-3-ylsulfanylpropanoic acid.
What is the SMILES notation for 3-pyrrolidin-3-ylsulfanylpropanoic acid?
The canonical SMILES for 3-pyrrolidin-3-ylsulfanylpropanoic acid is O=C(O)CCSC1CCNC1.
What is the InChIKey of 3-pyrrolidin-3-ylsulfanylpropanoic acid?
The InChIKey is WVTGHTSLFZRGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c9-7(10)2-4-11-6-1-3-8-5-6/h6,8H,1-5H2,(H,9,10).
What are the key properties of 3-pyrrolidin-3-ylsulfanylpropanoic acid?
3-pyrrolidin-3-ylsulfanylpropanoic acid has a molecular weight of 175.25 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-3-ylsulfanylpropanoic acid is sourced from PubChem (CID 19736783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).