3-[(2R)-2,3-dimethylbutyl]sulfanyl-1-(5,5-dimethylhexyl)pyrrolidine-2,5-dione

C18H33NO2S — CID 134175279

IUPAC3-[(2R)-2,3-dimethylbutyl]sulfanyl-1-(5,5-dimethylhexyl)pyrrolidine-2,5-dione
SMILESCC(C)[C@@H](C)CSC1CC(=O)N(CCCCC(C)(C)C)C1=O
InChIInChI=1S/C18H33NO2S/c1-13(2)14(3)12-22-15-11-16(20)19(17(15)21)10-8-7-9-18(4,5)6/h13-15H,7-12H2,1-6H3/t14-,15?/m0/s1
InChIKeyBKDVMVRNVQWCEQ-MLCCFXAWSA-N
MW327.53 g/mol
LogP4.36
Rot. Bonds8

About 3-[(2R)-2,3-dimethylbutyl]sulfanyl-1-(5,5-dimethylhexyl)pyrrolidine-2,5-dione

3-[(2R)-2,3-dimethylbutyl]sulfanyl-1-(5,5-dimethylhexyl)pyrrolidine-2,5-dione (PubChem CID 134175279) has the molecular formula C18H33NO2S and a molecular weight of 327.53 g/mol. Its IUPAC name is 3-[(2R)-2,3-dimethylbutyl]sulfanyl-1-(5,5-dimethylhexyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(2R)-2,3-dimethylbutyl]sulfanyl-1-(5,5-dimethylhexyl)pyrrolidine-2,5-dione
PubChem CID134175279
Molecular FormulaC18H33NO2S
Molecular Weight327.53 g/mol
Exact Mass327.22
IUPAC Name3-[(2R)-2,3-dimethylbutyl]sulfanyl-1-(5,5-dimethylhexyl)pyrrolidine-2,5-dione
SMILESCC(C)[C@@H](C)CSC1CC(=O)N(CCCCC(C)(C)C)C1=O
InChIInChI=1S/C18H33NO2S/c1-13(2)14(3)12-22-15-11-16(20)19(17(15)21)10-8-7-9-18(4,5)6/h13-15H,7-12H2,1-6H3/t14-,15?/m0/s1
InChIKeyBKDVMVRNVQWCEQ-MLCCFXAWSA-N
XLogP4.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.53
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-methylhexyl)-3-(2-methylpropylsulfanyl)pyrrolidine-2,5-dione
CID 154948740
3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione
CID 142573295
3-ethylsulfanyl-1-(4-oxopentyl)pyrrolidine-2,5-dione
CID 20805537
3-ethylsulfanyl-1-[2-(propan-2-ylamino)ethyl]pyrrolidine-2,5-dione
CID 129268851
3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione
CID 512847
3-(2-aminopent-3-ynylsulfanyl)-1-(7-methyl-6-oxooctyl)pyrrolidine-2,5-dione
CID 164557899
4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid
CID 137398423
1-(5,5-dimethyl-4-oxohexyl)-3-methylsulfanylpyrrolidine-2,5-dione
CID 176767222
2,2-dimethyl-3-[1-[[3-(2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanal
CID 147238262
1-butyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 58493179
3-(2-amino-4-methyl-3-oxopentyl)sulfanyl-1-ethylpyrrolidine-2,5-dione
CID 167447952
ethane;1-heptyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 142573296

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2,3-dimethylbutyl]sulfanyl-1-(5,5-dimethylhexyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[(2R)-2,3-dimethylbutyl]sulfanyl-1-(5,5-dimethylhexyl)pyrrolidine-2,5-dione (CID 134175279) is 3-[(2R)-2,3-dimethylbutyl]sulfanyl-1-(5,5-dimethylhexyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(2R)-2,3-dimethylbutyl]sulfanyl-1-(5,5-dimethylhexyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[(2R)-2,3-dimethylbutyl]sulfanyl-1-(5,5-dimethylhexyl)pyrrolidine-2,5-dione is CC(C)[C@@H](C)CSC1CC(=O)N(CCCCC(C)(C)C)C1=O.
What is the InChIKey of 3-[(2R)-2,3-dimethylbutyl]sulfanyl-1-(5,5-dimethylhexyl)pyrrolidine-2,5-dione?
The InChIKey is BKDVMVRNVQWCEQ-MLCCFXAWSA-N. The full InChI is InChI=1S/C18H33NO2S/c1-13(2)14(3)12-22-15-11-16(20)19(17(15)21)10-8-7-9-18(4,5)6/h13-15H,7-12H2,1-6H3/t14-,15?/m0/s1.
What are the key properties of 3-[(2R)-2,3-dimethylbutyl]sulfanyl-1-(5,5-dimethylhexyl)pyrrolidine-2,5-dione?
3-[(2R)-2,3-dimethylbutyl]sulfanyl-1-(5,5-dimethylhexyl)pyrrolidine-2,5-dione has a molecular weight of 327.53 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2,3-dimethylbutyl]sulfanyl-1-(5,5-dimethylhexyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 134175279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).