(1S,4R)-2-methyl-1-[2-(sulfanylmethyl)butanoyl]-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid

C15H22NO3S2+ — CID 57082097

IUPAC(1S,4R)-2-methyl-1-[2-(sulfanylmethyl)butanoyl]-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid
SMILESCCC(CS)C(=O)[N@+]1(C(=O)O)C[C@@H](c2ccsc2)CC1C
InChIInChI=1S/C15H21NO3S2/c1-3-11(8-20)14(17)16(15(18)19)7-13(6-10(16)2)12-4-5-21-9-12/h4-5,9-11,13H,3,6-8H2,1-2H3,(H-,18,19,20)/p+1/t10?,11?,13-,16-/m0/s1
InChIKeyAJQXPLNMXCLSQZ-IUNQETHBSA-O
MW328.48 g/mol
LogP3.60
Rot. Bonds4

About (1S,4R)-2-methyl-1-[2-(sulfanylmethyl)butanoyl]-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid

(1S,4R)-2-methyl-1-[2-(sulfanylmethyl)butanoyl]-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57082097) has the molecular formula C15H22NO3S2+ and a molecular weight of 328.48 g/mol. Its IUPAC name is (1S,4R)-2-methyl-1-[2-(sulfanylmethyl)butanoyl]-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-2-methyl-1-[2-(sulfanylmethyl)butanoyl]-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57082097
Molecular FormulaC15H22NO3S2+
Molecular Weight328.48 g/mol
Exact Mass328.10
IUPAC Name(1S,4R)-2-methyl-1-[2-(sulfanylmethyl)butanoyl]-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid
SMILESCCC(CS)C(=O)[N@+]1(C(=O)O)C[C@@H](c2ccsc2)CC1C
InChIInChI=1S/C15H21NO3S2/c1-3-11(8-20)14(17)16(15(18)19)7-13(6-10(16)2)12-4-5-21-9-12/h4-5,9-11,13H,3,6-8H2,1-2H3,(H-,18,19,20)/p+1/t10?,11?,13-,16-/m0/s1
InChIKeyAJQXPLNMXCLSQZ-IUNQETHBSA-O
XLogP3.60
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 53.60
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 (1S,4R)-2-methyl-1-[2-(sulfanylmethyl)butanoyl]-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1S,4R)-2-methyl-1-[2-(sulfanylmethyl)butanoyl]-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid (CID 57082097) is (1S,4R)-2-methyl-1-[2-(sulfanylmethyl)butanoyl]-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1S,4R)-2-methyl-1-[2-(sulfanylmethyl)butanoyl]-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1S,4R)-2-methyl-1-[2-(sulfanylmethyl)butanoyl]-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid is CCC(CS)C(=O)[N@+]1(C(=O)O)C[C@@H](c2ccsc2)CC1C.
What is the InChIKey of (1S,4R)-2-methyl-1-[2-(sulfanylmethyl)butanoyl]-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is AJQXPLNMXCLSQZ-IUNQETHBSA-O. The full InChI is InChI=1S/C15H21NO3S2/c1-3-11(8-20)14(17)16(15(18)19)7-13(6-10(16)2)12-4-5-21-9-12/h4-5,9-11,13H,3,6-8H2,1-2H3,(H-,18,19,20)/p+1/t10?,11?,13-,16-/m0/s1.
What are the key properties of (1S,4R)-2-methyl-1-[2-(sulfanylmethyl)butanoyl]-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid?
(1S,4R)-2-methyl-1-[2-(sulfanylmethyl)butanoyl]-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 328.48 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-methyl-1-[2-(sulfanylmethyl)butanoyl]-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57082097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).