(2S)-1-(2-sulfanylethylsulfonyl)pyrrolidine-2-carboxylic acid

C7H13NO4S2 — CID 14181430

IUPAC(2S)-1-(2-sulfanylethylsulfonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1S(=O)(=O)CCS
InChIInChI=1S/C7H13NO4S2/c9-7(10)6-2-1-3-8(6)14(11,12)5-4-13/h6,13H,1-5H2,(H,9,10)/t6-/m0/s1
InChIKeyKMYLXOYLBONOKQ-LURJTMIESA-N
MW239.32 g/mol
LogP-0.20
Rot. Bonds4

About (2S)-1-(2-sulfanylethylsulfonyl)pyrrolidine-2-carboxylic acid

(2S)-1-(2-sulfanylethylsulfonyl)pyrrolidine-2-carboxylic acid (PubChem CID 14181430) has the molecular formula C7H13NO4S2 and a molecular weight of 239.32 g/mol. Its IUPAC name is (2S)-1-(2-sulfanylethylsulfonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-sulfanylethylsulfonyl)pyrrolidine-2-carboxylic acid
PubChem CID14181430
Molecular FormulaC7H13NO4S2
Molecular Weight239.32 g/mol
Exact Mass239.03
IUPAC Name(2S)-1-(2-sulfanylethylsulfonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1S(=O)(=O)CCS
InChIInChI=1S/C7H13NO4S2/c9-7(10)6-2-1-3-8(6)14(11,12)5-4-13/h6,13H,1-5H2,(H,9,10)/t6-/m0/s1
InChIKeyKMYLXOYLBONOKQ-LURJTMIESA-N
XLogP-0.20
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-sulfanylethylsulfonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-sulfanylethylsulfonyl)pyrrolidine-2-carboxylic acid (CID 14181430) is (2S)-1-(2-sulfanylethylsulfonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-sulfanylethylsulfonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-sulfanylethylsulfonyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1S(=O)(=O)CCS.
What is the InChIKey of (2S)-1-(2-sulfanylethylsulfonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is KMYLXOYLBONOKQ-LURJTMIESA-N. The full InChI is InChI=1S/C7H13NO4S2/c9-7(10)6-2-1-3-8(6)14(11,12)5-4-13/h6,13H,1-5H2,(H,9,10)/t6-/m0/s1.
What are the key properties of (2S)-1-(2-sulfanylethylsulfonyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(2-sulfanylethylsulfonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 239.32 g/mol, XLogP of -0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-sulfanylethylsulfonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14181430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).