3-(3-methylbutylsulfanyl)-1-(3-methyl-2-oxobutyl)pyrrolidine-2,5-dione

C14H23NO3S — CID 170530784

IUPAC3-(3-methylbutylsulfanyl)-1-(3-methyl-2-oxobutyl)pyrrolidine-2,5-dione
SMILESCC(C)CCSC1CC(=O)N(CC(=O)C(C)C)C1=O
InChIInChI=1S/C14H23NO3S/c1-9(2)5-6-19-12-7-13(17)15(14(12)18)8-11(16)10(3)4/h9-10,12H,5-8H2,1-4H3
InChIKeyPIZUCTJHGXYFNC-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.12
Rot. Bonds7

About 3-(3-methylbutylsulfanyl)-1-(3-methyl-2-oxobutyl)pyrrolidine-2,5-dione

3-(3-methylbutylsulfanyl)-1-(3-methyl-2-oxobutyl)pyrrolidine-2,5-dione (PubChem CID 170530784) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 3-(3-methylbutylsulfanyl)-1-(3-methyl-2-oxobutyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(3-methylbutylsulfanyl)-1-(3-methyl-2-oxobutyl)pyrrolidine-2,5-dione
PubChem CID170530784
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name3-(3-methylbutylsulfanyl)-1-(3-methyl-2-oxobutyl)pyrrolidine-2,5-dione
SMILESCC(C)CCSC1CC(=O)N(CC(=O)C(C)C)C1=O
InChIInChI=1S/C14H23NO3S/c1-9(2)5-6-19-12-7-13(17)15(14(12)18)8-11(16)10(3)4/h9-10,12H,5-8H2,1-4H3
InChIKeyPIZUCTJHGXYFNC-UHFFFAOYSA-N
XLogP2.12
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-methylhexyl)-3-(2-methylpropylsulfanyl)pyrrolidine-2,5-dione
CID 154948740
N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide
CID 139318601
1-(3-methylbutyl)-3-methylsulfanylpyrrolidine-2,5-dione
CID 130466769
3-(2-amino-4-methyl-3-oxopentyl)sulfanyl-1-ethylpyrrolidine-2,5-dione
CID 167447952
2-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylacetaldehyde
CID 161245769
methane;1-(7-methyl-6-oxooctyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 167621427
4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid
CID 137398423
3-(2-aminopent-3-ynylsulfanyl)-1-(7-methyl-6-oxooctyl)pyrrolidine-2,5-dione
CID 164557899
(2S)-2-[3-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoic acid
CID 143663749
3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione
CID 512847
3-(3-aminobutylsulfanyl)-1-cyclopropylpyrrolidine-2,5-dione
CID 66234193
3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione
CID 142573295

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutylsulfanyl)-1-(3-methyl-2-oxobutyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(3-methylbutylsulfanyl)-1-(3-methyl-2-oxobutyl)pyrrolidine-2,5-dione (CID 170530784) is 3-(3-methylbutylsulfanyl)-1-(3-methyl-2-oxobutyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(3-methylbutylsulfanyl)-1-(3-methyl-2-oxobutyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(3-methylbutylsulfanyl)-1-(3-methyl-2-oxobutyl)pyrrolidine-2,5-dione is CC(C)CCSC1CC(=O)N(CC(=O)C(C)C)C1=O.
What is the InChIKey of 3-(3-methylbutylsulfanyl)-1-(3-methyl-2-oxobutyl)pyrrolidine-2,5-dione?
The InChIKey is PIZUCTJHGXYFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-9(2)5-6-19-12-7-13(17)15(14(12)18)8-11(16)10(3)4/h9-10,12H,5-8H2,1-4H3.
What are the key properties of 3-(3-methylbutylsulfanyl)-1-(3-methyl-2-oxobutyl)pyrrolidine-2,5-dione?
3-(3-methylbutylsulfanyl)-1-(3-methyl-2-oxobutyl)pyrrolidine-2,5-dione has a molecular weight of 285.41 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutylsulfanyl)-1-(3-methyl-2-oxobutyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 170530784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).