1-tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione;2-(tert-butyldisulfanyl)-2-methylpropane;N-[2-(3,3-dimethylbutoxy)ethyl]-2-(2,2-dimethylpropylsulfanyl)acetamide

C35H70N2O4S4 — CID 159741670

IUPAC1-tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione;2-(tert-butyldisulfanyl)-2-methylpropane;N-[2-(3,3-dimethylbutoxy)ethyl]-2-(2,2-dimethylpropylsulfanyl)acetamide
SMILESCC(C)(C)CCOCCNC(=O)CSCC(C)(C)C.CC(C)(C)SC1CC(=O)N(C(C)(C)C)C1=O.CC(C)(C)SSC(C)(C)C
InChIInChI=1S/C15H31NO2S.C12H21NO2S.C8H18S2/c1-14(2,3)7-9-18-10-8-16-13(17)11-19-12-15(4,5)6;1-11(2,3)13-9(14)7-8(10(13)15)16-12(4,5)6;1-7(2,3)9-10-8(4,5)6/h7-12H2,1-6H3,(H,16,17);8H,7H2,1-6H3;1-6H3
InChIKeyNCNOZLZIVFINOU-UHFFFAOYSA-N
MW711.22 g/mol
LogP9.74
Rot. Bonds10

About 1-tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione;2-(tert-butyldisulfanyl)-2-methylpropane;N-[2-(3,3-dimethylbutoxy)ethyl]-2-(2,2-dimethylpropylsulfanyl)acetamide

1-tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione;2-(tert-butyldisulfanyl)-2-methylpropane;N-[2-(3,3-dimethylbutoxy)ethyl]-2-(2,2-dimethylpropylsulfanyl)acetamide (PubChem CID 159741670) has the molecular formula C35H70N2O4S4 and a molecular weight of 711.22 g/mol. Its IUPAC name is 1-tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione;2-(tert-butyldisulfanyl)-2-methylpropane;N-[2-(3,3-dimethylbutoxy)ethyl]-2-(2,2-dimethylpropylsulfanyl)acetamide.

Molecular Properties

Compound Name1-tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione;2-(tert-butyldisulfanyl)-2-methylpropane;N-[2-(3,3-dimethylbutoxy)ethyl]-2-(2,2-dimethylpropylsulfanyl)acetamide
PubChem CID159741670
Molecular FormulaC35H70N2O4S4
Molecular Weight711.22 g/mol
Exact Mass710.42
IUPAC Name1-tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione;2-(tert-butyldisulfanyl)-2-methylpropane;N-[2-(3,3-dimethylbutoxy)ethyl]-2-(2,2-dimethylpropylsulfanyl)acetamide
SMILESCC(C)(C)CCOCCNC(=O)CSCC(C)(C)C.CC(C)(C)SC1CC(=O)N(C(C)(C)C)C1=O.CC(C)(C)SSC(C)(C)C
InChIInChI=1S/C15H31NO2S.C12H21NO2S.C8H18S2/c1-14(2,3)7-9-18-10-8-16-13(17)11-19-12-15(4,5)6;1-11(2,3)13-9(14)7-8(10(13)15)16-12(4,5)6;1-7(2,3)9-10-8(4,5)6/h7-12H2,1-6H3,(H,16,17);8H,7H2,1-6H3;1-6H3
InChIKeyNCNOZLZIVFINOU-UHFFFAOYSA-N
XLogP9.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.22
LogP ≤ 59.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-(2,2-dimethylpropylsulfanyl)pyrrolidine-2,5-dione
CID 71127217
N-[2-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethoxy]ethyl]-4,4-dimethylpentanamide
CID 134167212
3-tert-butylsulfanyl-1-(2-methylbutan-2-yl)pyrrolidine-2,5-dione
CID 143369174
N-[2-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethoxy]ethyl]-7,7-dimethyloctanamide
CID 135193572
3-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylpropanamide
CID 171560856
3-tert-butylsulfanyl-1-[2-(2,2-dimethylpropoxy)ethyl]pyrrolidine-2,5-dione
CID 160881592
2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 162505425
1-tert-butyl-3-propylsulfanylpyrrolidine-2,5-dione
CID 59289440
N-(3,3-dimethylbutyl)-2-(2-methylpropylsulfanyl)acetamide
CID 155110055
N-[2-[2-[2-(3-hydroxypropanoylamino)ethoxy]ethoxy]ethyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanamide
CID 58290198
N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-7,7-dimethyloctanamide
CID 176614152
2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
CID 162505424

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione;2-(tert-butyldisulfanyl)-2-methylpropane;N-[2-(3,3-dimethylbutoxy)ethyl]-2-(2,2-dimethylpropylsulfanyl)acetamide?
The IUPAC name of 1-tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione;2-(tert-butyldisulfanyl)-2-methylpropane;N-[2-(3,3-dimethylbutoxy)ethyl]-2-(2,2-dimethylpropylsulfanyl)acetamide (CID 159741670) is 1-tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione;2-(tert-butyldisulfanyl)-2-methylpropane;N-[2-(3,3-dimethylbutoxy)ethyl]-2-(2,2-dimethylpropylsulfanyl)acetamide.
What is the SMILES notation for 1-tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione;2-(tert-butyldisulfanyl)-2-methylpropane;N-[2-(3,3-dimethylbutoxy)ethyl]-2-(2,2-dimethylpropylsulfanyl)acetamide?
The canonical SMILES for 1-tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione;2-(tert-butyldisulfanyl)-2-methylpropane;N-[2-(3,3-dimethylbutoxy)ethyl]-2-(2,2-dimethylpropylsulfanyl)acetamide is CC(C)(C)CCOCCNC(=O)CSCC(C)(C)C.CC(C)(C)SC1CC(=O)N(C(C)(C)C)C1=O.CC(C)(C)SSC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione;2-(tert-butyldisulfanyl)-2-methylpropane;N-[2-(3,3-dimethylbutoxy)ethyl]-2-(2,2-dimethylpropylsulfanyl)acetamide?
The InChIKey is NCNOZLZIVFINOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2S.C12H21NO2S.C8H18S2/c1-14(2,3)7-9-18-10-8-16-13(17)11-19-12-15(4,5)6;1-11(2,3)13-9(14)7-8(10(13)15)16-12(4,5)6;1-7(2,3)9-10-8(4,5)6/h7-12H2,1-6H3,(H,16,17);8H,7H2,1-6H3;1-6H3.
What are the key properties of 1-tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione;2-(tert-butyldisulfanyl)-2-methylpropane;N-[2-(3,3-dimethylbutoxy)ethyl]-2-(2,2-dimethylpropylsulfanyl)acetamide?
1-tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione;2-(tert-butyldisulfanyl)-2-methylpropane;N-[2-(3,3-dimethylbutoxy)ethyl]-2-(2,2-dimethylpropylsulfanyl)acetamide has a molecular weight of 711.22 g/mol, XLogP of 9.74, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-tert-butylsulfanylpyrrolidine-2,5-dione;2-(tert-butyldisulfanyl)-2-methylpropane;N-[2-(3,3-dimethylbutoxy)ethyl]-2-(2,2-dimethylpropylsulfanyl)acetamide is sourced from PubChem (CID 159741670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).