2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid

C15H17NO4S — CID 3149564

IUPAC2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid
SMILESCCCCN1C(=O)CC(Sc2ccccc2C(=O)O)C1=O
InChIInChI=1S/C15H17NO4S/c1-2-3-8-16-13(17)9-12(14(16)18)21-11-7-5-4-6-10(11)15(19)20/h4-7,12H,2-3,8-9H2,1H3,(H,19,20)
InChIKeyCSUOOXBTBJFALG-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.40
Rot. Bonds6

About 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid

2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid (PubChem CID 3149564) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid
PubChem CID3149564
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid
SMILESCCCCN1C(=O)CC(Sc2ccccc2C(=O)O)C1=O
InChIInChI=1S/C15H17NO4S/c1-2-3-8-16-13(17)9-12(14(16)18)21-11-7-5-4-6-10(11)15(19)20/h4-7,12H,2-3,8-9H2,1H3,(H,19,20)
InChIKeyCSUOOXBTBJFALG-UHFFFAOYSA-N
XLogP2.40
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid?
The IUPAC name of 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid (CID 3149564) is 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid?
The canonical SMILES for 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid is CCCCN1C(=O)CC(Sc2ccccc2C(=O)O)C1=O.
What is the InChIKey of 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid?
The InChIKey is CSUOOXBTBJFALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-2-3-8-16-13(17)9-12(14(16)18)21-11-7-5-4-6-10(11)15(19)20/h4-7,12H,2-3,8-9H2,1H3,(H,19,20).
What are the key properties of 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid?
2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid has a molecular weight of 307.37 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid is sourced from PubChem (CID 3149564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).