2-[3-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]acetic acid

C9H13NO4S — CID 12698983

IUPAC2-[3-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]acetic acid
SMILESCC(=O)SCC1CCN(CC(=O)O)C1=O
InChIInChI=1S/C9H13NO4S/c1-6(11)15-5-7-2-3-10(9(7)14)4-8(12)13/h7H,2-5H2,1H3,(H,12,13)
InChIKeyATGPLQUGVLBPLW-UHFFFAOYSA-N
MW231.27 g/mol
LogP0.20
Rot. Bonds4

About 2-[3-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]acetic acid

2-[3-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]acetic acid (PubChem CID 12698983) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is 2-[3-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]acetic acid
PubChem CID12698983
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name2-[3-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]acetic acid
SMILESCC(=O)SCC1CCN(CC(=O)O)C1=O
InChIInChI=1S/C9H13NO4S/c1-6(11)15-5-7-2-3-10(9(7)14)4-8(12)13/h7H,2-5H2,1H3,(H,12,13)
InChIKeyATGPLQUGVLBPLW-UHFFFAOYSA-N
XLogP0.20
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]acetic acid (CID 12698983) is 2-[3-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]acetic acid is CC(=O)SCC1CCN(CC(=O)O)C1=O.
What is the InChIKey of 2-[3-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]acetic acid?
The InChIKey is ATGPLQUGVLBPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-6(11)15-5-7-2-3-10(9(7)14)4-8(12)13/h7H,2-5H2,1H3,(H,12,13).
What are the key properties of 2-[3-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]acetic acid?
2-[3-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]acetic acid has a molecular weight of 231.27 g/mol, XLogP of 0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 12698983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).