(4S)-2-methyl-1-(2-sulfanylacetyl)-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid

C12H16NO3S2+ — CID 56975604

IUPAC(4S)-2-methyl-1-(2-sulfanylacetyl)-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC1C[C@H](c2cccs2)C[N+]1(C(=O)O)C(=O)CS
InChIInChI=1S/C12H15NO3S2/c1-8-5-9(10-3-2-4-18-10)6-13(8,12(15)16)11(14)7-17/h2-4,8-9H,5-7H2,1H3,(H-,15,16,17)/p+1/t8?,9-,13?/m0/s1
InChIKeyVPDASGZGFWGVGJ-JVVWGOMOSA-O
MW286.40 g/mol
LogP2.58
Rot. Bonds2

About (4S)-2-methyl-1-(2-sulfanylacetyl)-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid

(4S)-2-methyl-1-(2-sulfanylacetyl)-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 56975604) has the molecular formula C12H16NO3S2+ and a molecular weight of 286.40 g/mol. Its IUPAC name is (4S)-2-methyl-1-(2-sulfanylacetyl)-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-methyl-1-(2-sulfanylacetyl)-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID56975604
Molecular FormulaC12H16NO3S2+
Molecular Weight286.40 g/mol
Exact Mass286.06
IUPAC Name(4S)-2-methyl-1-(2-sulfanylacetyl)-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC1C[C@H](c2cccs2)C[N+]1(C(=O)O)C(=O)CS
InChIInChI=1S/C12H15NO3S2/c1-8-5-9(10-3-2-4-18-10)6-13(8,12(15)16)11(14)7-17/h2-4,8-9H,5-7H2,1H3,(H-,15,16,17)/p+1/t8?,9-,13?/m0/s1
InChIKeyVPDASGZGFWGVGJ-JVVWGOMOSA-O
XLogP2.58
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-methyl-1-(2-sulfanylacetyl)-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (4S)-2-methyl-1-(2-sulfanylacetyl)-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid (CID 56975604) is (4S)-2-methyl-1-(2-sulfanylacetyl)-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (4S)-2-methyl-1-(2-sulfanylacetyl)-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (4S)-2-methyl-1-(2-sulfanylacetyl)-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid is CC1C[C@H](c2cccs2)C[N+]1(C(=O)O)C(=O)CS.
What is the InChIKey of (4S)-2-methyl-1-(2-sulfanylacetyl)-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is VPDASGZGFWGVGJ-JVVWGOMOSA-O. The full InChI is InChI=1S/C12H15NO3S2/c1-8-5-9(10-3-2-4-18-10)6-13(8,12(15)16)11(14)7-17/h2-4,8-9H,5-7H2,1H3,(H-,15,16,17)/p+1/t8?,9-,13?/m0/s1.
What are the key properties of (4S)-2-methyl-1-(2-sulfanylacetyl)-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid?
(4S)-2-methyl-1-(2-sulfanylacetyl)-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 286.40 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-methyl-1-(2-sulfanylacetyl)-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 56975604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).