2-(phenylsulfanylmethyl)pyrrolidine-2-carboxylic acid

C12H15NO2S — CID 141198596

IUPAC2-(phenylsulfanylmethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1(CSc2ccccc2)CCCN1
InChIInChI=1S/C12H15NO2S/c14-11(15)12(7-4-8-13-12)9-16-10-5-2-1-3-6-10/h1-3,5-6,13H,4,7-9H2,(H,14,15)
InChIKeyRWZVRLLFELUUOZ-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.99
Rot. Bonds4

About 2-(phenylsulfanylmethyl)pyrrolidine-2-carboxylic acid

2-(phenylsulfanylmethyl)pyrrolidine-2-carboxylic acid (PubChem CID 141198596) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-(phenylsulfanylmethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-(phenylsulfanylmethyl)pyrrolidine-2-carboxylic acid
PubChem CID141198596
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name2-(phenylsulfanylmethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1(CSc2ccccc2)CCCN1
InChIInChI=1S/C12H15NO2S/c14-11(15)12(7-4-8-13-12)9-16-10-5-2-1-3-6-10/h1-3,5-6,13H,4,7-9H2,(H,14,15)
InChIKeyRWZVRLLFELUUOZ-UHFFFAOYSA-N
XLogP1.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(phenylsulfanylmethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-(phenylsulfanylmethyl)pyrrolidine-2-carboxylic acid (CID 141198596) is 2-(phenylsulfanylmethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-(phenylsulfanylmethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-(phenylsulfanylmethyl)pyrrolidine-2-carboxylic acid is O=C(O)C1(CSc2ccccc2)CCCN1.
What is the InChIKey of 2-(phenylsulfanylmethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is RWZVRLLFELUUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c14-11(15)12(7-4-8-13-12)9-16-10-5-2-1-3-6-10/h1-3,5-6,13H,4,7-9H2,(H,14,15).
What are the key properties of 2-(phenylsulfanylmethyl)pyrrolidine-2-carboxylic acid?
2-(phenylsulfanylmethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 237.32 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylsulfanylmethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 141198596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).