tert-butyl 2-[2-(4-methylphenyl)sulfonyloxyethoxy]acetate;2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]acetic acid;2-(2,6-dioxopiperidin-3-yl)-4-sulfanylisoindole-1,3-dione;methane

C46H52N4O17S3 — CID 165041654

IUPACtert-butyl 2-[2-(4-methylphenyl)sulfonyloxyethoxy]acetate;2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]acetic acid;2-(2,6-dioxopiperidin-3-yl)-4-sulfanylisoindole-1,3-dione;methane
SMILESC.Cc1ccc(S(=O)(=O)OCCOCC(=O)OC(C)(C)C)cc1.O=C(O)COCCSc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2C(=O)c3cccc(S)c3C2=O)C(=O)N1
InChIInChI=1S/C17H16N2O7S.C15H22O6S.C13H10N2O4S.CH4/c20-12-5-4-10(15(23)18-12)19-16(24)9-2-1-3-11(14(9)17(19)25)27-7-6-26-8-13(21)22;1-12-5-7-13(8-6-12)22(17,18)20-10-9-19-11-14(16)21-15(2,3)4;16-9-5-4-7(11(17)14-9)15-12(18)6-2-1-3-8(20)10(6)13(15)19;/h1-3,10H,4-8H2,(H,21,22)(H,18,20,23);5-8H,9-11H2,1-4H3;1-3,7,20H,4-5H2,(H,14,16,17);1H4
InChIKeyOFLLIMLUOZUNRG-UHFFFAOYSA-N
MW1029.13 g/mol
LogP3.35
Rot. Bonds15

About tert-butyl 2-[2-(4-methylphenyl)sulfonyloxyethoxy]acetate;2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]acetic acid;2-(2,6-dioxopiperidin-3-yl)-4-sulfanylisoindole-1,3-dione;methane

tert-butyl 2-[2-(4-methylphenyl)sulfonyloxyethoxy]acetate;2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]acetic acid;2-(2,6-dioxopiperidin-3-yl)-4-sulfanylisoindole-1,3-dione;methane (PubChem CID 165041654) has the molecular formula C46H52N4O17S3 and a molecular weight of 1029.13 g/mol. Its IUPAC name is tert-butyl 2-[2-(4-methylphenyl)sulfonyloxyethoxy]acetate;2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]acetic acid;2-(2,6-dioxopiperidin-3-yl)-4-sulfanylisoindole-1,3-dione;methane.

Molecular Properties

Compound Nametert-butyl 2-[2-(4-methylphenyl)sulfonyloxyethoxy]acetate;2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]acetic acid;2-(2,6-dioxopiperidin-3-yl)-4-sulfanylisoindole-1,3-dione;methane
PubChem CID165041654
Molecular FormulaC46H52N4O17S3
Molecular Weight1029.13 g/mol
Exact Mass1028.25
IUPAC Nametert-butyl 2-[2-(4-methylphenyl)sulfonyloxyethoxy]acetate;2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]acetic acid;2-(2,6-dioxopiperidin-3-yl)-4-sulfanylisoindole-1,3-dione;methane
SMILESC.Cc1ccc(S(=O)(=O)OCCOCC(=O)OC(C)(C)C)cc1.O=C(O)COCCSc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2C(=O)c3cccc(S)c3C2=O)C(=O)N1
InChIInChI=1S/C17H16N2O7S.C15H22O6S.C13H10N2O4S.CH4/c20-12-5-4-10(15(23)18-12)19-16(24)9-2-1-3-11(14(9)17(19)25)27-7-6-26-8-13(21)22;1-12-5-7-13(8-6-12)22(17,18)20-10-9-19-11-14(16)21-15(2,3)4;16-9-5-4-7(11(17)14-9)15-12(18)6-2-1-3-8(20)10(6)13(15)19;/h1-3,10H,4-8H2,(H,21,22)(H,18,20,23);5-8H,9-11H2,1-4H3;1-3,7,20H,4-5H2,(H,14,16,17);1H4
InChIKeyOFLLIMLUOZUNRG-UHFFFAOYSA-N
XLogP3.35
TPSA292.53 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.13
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 153351898
2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 152541003
tert-butyl 2-bromoacetate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-sulfanylisoindole-1,3-dione
CID 165050283
4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 153351805
tert-butyl 3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]propanoate;tert-butyl 3-(2-hydroxyethoxy)propanoate;tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethoxy]propanoate;3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]propanoic acid;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;4-methylbenzenesulfonyl chloride
CID 159597345
tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]acetate
CID 167164099
2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfonylethoxy]ethoxy]acetic acid
CID 153351889
[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 4-methylbenzenesulfonate
CID 168871630
2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]acetic acid
CID 150803876
5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl 4-methylbenzenesulfonate
CID 166545616
2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetic acid
CID 151379505
2-(2,6-dioxopiperidin-3-yl)-4-ethylsulfanylisoindole-1,3-dione
CID 164762929

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(4-methylphenyl)sulfonyloxyethoxy]acetate;2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]acetic acid;2-(2,6-dioxopiperidin-3-yl)-4-sulfanylisoindole-1,3-dione;methane?
The IUPAC name of tert-butyl 2-[2-(4-methylphenyl)sulfonyloxyethoxy]acetate;2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]acetic acid;2-(2,6-dioxopiperidin-3-yl)-4-sulfanylisoindole-1,3-dione;methane (CID 165041654) is tert-butyl 2-[2-(4-methylphenyl)sulfonyloxyethoxy]acetate;2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]acetic acid;2-(2,6-dioxopiperidin-3-yl)-4-sulfanylisoindole-1,3-dione;methane.
What is the SMILES notation for tert-butyl 2-[2-(4-methylphenyl)sulfonyloxyethoxy]acetate;2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]acetic acid;2-(2,6-dioxopiperidin-3-yl)-4-sulfanylisoindole-1,3-dione;methane?
The canonical SMILES for tert-butyl 2-[2-(4-methylphenyl)sulfonyloxyethoxy]acetate;2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]acetic acid;2-(2,6-dioxopiperidin-3-yl)-4-sulfanylisoindole-1,3-dione;methane is C.Cc1ccc(S(=O)(=O)OCCOCC(=O)OC(C)(C)C)cc1.O=C(O)COCCSc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2C(=O)c3cccc(S)c3C2=O)C(=O)N1.
What is the InChIKey of tert-butyl 2-[2-(4-methylphenyl)sulfonyloxyethoxy]acetate;2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]acetic acid;2-(2,6-dioxopiperidin-3-yl)-4-sulfanylisoindole-1,3-dione;methane?
The InChIKey is OFLLIMLUOZUNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O7S.C15H22O6S.C13H10N2O4S.CH4/c20-12-5-4-10(15(23)18-12)19-16(24)9-2-1-3-11(14(9)17(19)25)27-7-6-26-8-13(21)22;1-12-5-7-13(8-6-12)22(17,18)20-10-9-19-11-14(16)21-15(2,3)4;16-9-5-4-7(11(17)14-9)15-12(18)6-2-1-3-8(20)10(6)13(15)19;/h1-3,10H,4-8H2,(H,21,22)(H,18,20,23);5-8H,9-11H2,1-4H3;1-3,7,20H,4-5H2,(H,14,16,17);1H4.
What are the key properties of tert-butyl 2-[2-(4-methylphenyl)sulfonyloxyethoxy]acetate;2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]acetic acid;2-(2,6-dioxopiperidin-3-yl)-4-sulfanylisoindole-1,3-dione;methane?
tert-butyl 2-[2-(4-methylphenyl)sulfonyloxyethoxy]acetate;2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]acetic acid;2-(2,6-dioxopiperidin-3-yl)-4-sulfanylisoindole-1,3-dione;methane has a molecular weight of 1029.13 g/mol, XLogP of 3.35, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(4-methylphenyl)sulfonyloxyethoxy]acetate;2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]acetic acid;2-(2,6-dioxopiperidin-3-yl)-4-sulfanylisoindole-1,3-dione;methane is sourced from PubChem (CID 165041654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).