2-[(2-oxopyrrolidine-1-carbothioyl)sulfanylmethyl]butanoic acid

C10H15NO3S2 — CID 58481315

IUPAC2-[(2-oxopyrrolidine-1-carbothioyl)sulfanylmethyl]butanoic acid
SMILESCCC(CSC(=S)N1CCCC1=O)C(=O)O
InChIInChI=1S/C10H15NO3S2/c1-2-7(9(13)14)6-16-10(15)11-5-3-4-8(11)12/h7H,2-6H2,1H3,(H,13,14)
InChIKeyKGBFYMZIMHHQFT-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.74
Rot. Bonds4

About 2-[(2-oxopyrrolidine-1-carbothioyl)sulfanylmethyl]butanoic acid

2-[(2-oxopyrrolidine-1-carbothioyl)sulfanylmethyl]butanoic acid (PubChem CID 58481315) has the molecular formula C10H15NO3S2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-[(2-oxopyrrolidine-1-carbothioyl)sulfanylmethyl]butanoic acid.

Molecular Properties

Compound Name2-[(2-oxopyrrolidine-1-carbothioyl)sulfanylmethyl]butanoic acid
PubChem CID58481315
Molecular FormulaC10H15NO3S2
Molecular Weight261.37 g/mol
Exact Mass261.05
IUPAC Name2-[(2-oxopyrrolidine-1-carbothioyl)sulfanylmethyl]butanoic acid
SMILESCCC(CSC(=S)N1CCCC1=O)C(=O)O
InChIInChI=1S/C10H15NO3S2/c1-2-7(9(13)14)6-16-10(15)11-5-3-4-8(11)12/h7H,2-6H2,1H3,(H,13,14)
InChIKeyKGBFYMZIMHHQFT-UHFFFAOYSA-N
XLogP1.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxopyrrolidine-1-carbothioyl)sulfanylmethyl]butanoic acid?
The IUPAC name of 2-[(2-oxopyrrolidine-1-carbothioyl)sulfanylmethyl]butanoic acid (CID 58481315) is 2-[(2-oxopyrrolidine-1-carbothioyl)sulfanylmethyl]butanoic acid.
What is the SMILES notation for 2-[(2-oxopyrrolidine-1-carbothioyl)sulfanylmethyl]butanoic acid?
The canonical SMILES for 2-[(2-oxopyrrolidine-1-carbothioyl)sulfanylmethyl]butanoic acid is CCC(CSC(=S)N1CCCC1=O)C(=O)O.
What is the InChIKey of 2-[(2-oxopyrrolidine-1-carbothioyl)sulfanylmethyl]butanoic acid?
The InChIKey is KGBFYMZIMHHQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S2/c1-2-7(9(13)14)6-16-10(15)11-5-3-4-8(11)12/h7H,2-6H2,1H3,(H,13,14).
What are the key properties of 2-[(2-oxopyrrolidine-1-carbothioyl)sulfanylmethyl]butanoic acid?
2-[(2-oxopyrrolidine-1-carbothioyl)sulfanylmethyl]butanoic acid has a molecular weight of 261.37 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxopyrrolidine-1-carbothioyl)sulfanylmethyl]butanoic acid is sourced from PubChem (CID 58481315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).