5-[2,3-bis(methylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid

C13H17NO2S2 — CID 117455786

IUPAC5-[2,3-bis(methylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCSc1cccc(C2CC(C(=O)O)CN2)c1SC
InChIInChI=1S/C13H17NO2S2/c1-17-11-5-3-4-9(12(11)18-2)10-6-8(7-14-10)13(15)16/h3-5,8,10,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyDFNDAVGXNUEYJC-UHFFFAOYSA-N
MW283.42 g/mol
LogP2.87
Rot. Bonds4

About 5-[2,3-bis(methylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid

5-[2,3-bis(methylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 117455786) has the molecular formula C13H17NO2S2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 5-[2,3-bis(methylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2,3-bis(methylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID117455786
Molecular FormulaC13H17NO2S2
Molecular Weight283.42 g/mol
Exact Mass283.07
IUPAC Name5-[2,3-bis(methylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCSc1cccc(C2CC(C(=O)O)CN2)c1SC
InChIInChI=1S/C13H17NO2S2/c1-17-11-5-3-4-9(12(11)18-2)10-6-8(7-14-10)13(15)16/h3-5,8,10,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyDFNDAVGXNUEYJC-UHFFFAOYSA-N
XLogP2.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2,3-bis(methylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-[2,3-bis(methylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid (CID 117455786) is 5-[2,3-bis(methylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-[2,3-bis(methylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-[2,3-bis(methylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid is CSc1cccc(C2CC(C(=O)O)CN2)c1SC.
What is the InChIKey of 5-[2,3-bis(methylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DFNDAVGXNUEYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S2/c1-17-11-5-3-4-9(12(11)18-2)10-6-8(7-14-10)13(15)16/h3-5,8,10,14H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 5-[2,3-bis(methylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid?
5-[2,3-bis(methylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 283.42 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,3-bis(methylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117455786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).