4-[3-(3,3-dimethylhexylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid

C16H27NO4S — CID 146649468

IUPAC4-[3-(3,3-dimethylhexylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid
SMILESCCCC(C)(C)CCSC1CC(=O)N(CCCC(=O)O)C1=O
InChIInChI=1S/C16H27NO4S/c1-4-7-16(2,3)8-10-22-12-11-13(18)17(15(12)21)9-5-6-14(19)20/h12H,4-11H2,1-3H3,(H,19,20)
InChIKeyFOGQNEZTCXCFCW-UHFFFAOYSA-N
MW329.46 g/mol
LogP2.93
Rot. Bonds10

About 4-[3-(3,3-dimethylhexylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid

4-[3-(3,3-dimethylhexylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid (PubChem CID 146649468) has the molecular formula C16H27NO4S and a molecular weight of 329.46 g/mol. Its IUPAC name is 4-[3-(3,3-dimethylhexylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-(3,3-dimethylhexylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid
PubChem CID146649468
Molecular FormulaC16H27NO4S
Molecular Weight329.46 g/mol
Exact Mass329.17
IUPAC Name4-[3-(3,3-dimethylhexylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid
SMILESCCCC(C)(C)CCSC1CC(=O)N(CCCC(=O)O)C1=O
InChIInChI=1S/C16H27NO4S/c1-4-7-16(2,3)8-10-22-12-11-13(18)17(15(12)21)9-5-6-14(19)20/h12H,4-11H2,1-3H3,(H,19,20)
InChIKeyFOGQNEZTCXCFCW-UHFFFAOYSA-N
XLogP2.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Acetylsulfanyl-4-(2,5-dioxopyrrolidin-1-yl)butanoic acid
CID 22639894
(S)-2-Acetylsulfanyl-4-(2,5-dioxopyrrolidin-1-yl)butyric Acid
CID 86584710
4-[3-(Tert-butylsulfanylmethyl)-4-(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 123629953
4-(2,5-Dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid
CID 137398423
4-(3-Butylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoic acid
CID 146590326
4-[3-(3,3-Dimethylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid
CID 146649346
4-[3-(3-Methylbutylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid
CID 146649347
4-[3-(3-Ethyl-3-methylpentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoic acid
CID 146649888
3-Methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoic acid
CID 168988108
2-[(2,5-Dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]pentanoic acid
CID 171654147
2-[(2,5-Dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]butanoic acid
CID 171654238
1-(2-Tert-butylsulfanylacetyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 55165173

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,3-dimethylhexylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid?
The IUPAC name of 4-[3-(3,3-dimethylhexylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid (CID 146649468) is 4-[3-(3,3-dimethylhexylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-(3,3-dimethylhexylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 4-[3-(3,3-dimethylhexylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid is CCCC(C)(C)CCSC1CC(=O)N(CCCC(=O)O)C1=O.
What is the InChIKey of 4-[3-(3,3-dimethylhexylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid?
The InChIKey is FOGQNEZTCXCFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4S/c1-4-7-16(2,3)8-10-22-12-11-13(18)17(15(12)21)9-5-6-14(19)20/h12H,4-11H2,1-3H3,(H,19,20).
What are the key properties of 4-[3-(3,3-dimethylhexylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid?
4-[3-(3,3-dimethylhexylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid has a molecular weight of 329.46 g/mol, XLogP of 2.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,3-dimethylhexylsulfanyl)-2,5-dioxopyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 146649468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).