1-bromo-2-ethylsulfanylethane;2-(2-ethylsulfanylethoxy)isoindole-1,3-dione;2-hydroxyisoindole-1,3-dione

C24H27BrN2O6S2 — CID 158095999

IUPAC1-bromo-2-ethylsulfanylethane;2-(2-ethylsulfanylethoxy)isoindole-1,3-dione;2-hydroxyisoindole-1,3-dione
SMILESCCSCCBr.CCSCCON1C(=O)c2ccccc2C1=O.O=C1c2ccccc2C(=O)N1O
InChIInChI=1S/C12H13NO3S.C8H5NO3.C4H9BrS/c1-2-17-8-7-16-13-11(14)9-5-3-4-6-10(9)12(13)15;10-7-5-3-1-2-4-6(5)8(11)9(7)12;1-2-6-4-3-5/h3-6H,2,7-8H2,1H3;1-4,12H;2-4H2,1H3
InChIKeyFORBIOAGQAUKAN-UHFFFAOYSA-N
MW583.53 g/mol
LogP4.77
Rot. Bonds8

About 1-bromo-2-ethylsulfanylethane;2-(2-ethylsulfanylethoxy)isoindole-1,3-dione;2-hydroxyisoindole-1,3-dione

1-bromo-2-ethylsulfanylethane;2-(2-ethylsulfanylethoxy)isoindole-1,3-dione;2-hydroxyisoindole-1,3-dione (PubChem CID 158095999) has the molecular formula C24H27BrN2O6S2 and a molecular weight of 583.53 g/mol. Its IUPAC name is 1-bromo-2-ethylsulfanylethane;2-(2-ethylsulfanylethoxy)isoindole-1,3-dione;2-hydroxyisoindole-1,3-dione.

Molecular Properties

Compound Name1-bromo-2-ethylsulfanylethane;2-(2-ethylsulfanylethoxy)isoindole-1,3-dione;2-hydroxyisoindole-1,3-dione
PubChem CID158095999
Molecular FormulaC24H27BrN2O6S2
Molecular Weight583.53 g/mol
Exact Mass582.05
IUPAC Name1-bromo-2-ethylsulfanylethane;2-(2-ethylsulfanylethoxy)isoindole-1,3-dione;2-hydroxyisoindole-1,3-dione
SMILESCCSCCBr.CCSCCON1C(=O)c2ccccc2C1=O.O=C1c2ccccc2C(=O)N1O
InChIInChI=1S/C12H13NO3S.C8H5NO3.C4H9BrS/c1-2-17-8-7-16-13-11(14)9-5-3-4-6-10(9)12(13)15;10-7-5-3-1-2-4-6(5)8(11)9(7)12;1-2-6-4-3-5/h3-6H,2,7-8H2,1H3;1-4,12H;2-4H2,1H3
InChIKeyFORBIOAGQAUKAN-UHFFFAOYSA-N
XLogP4.77
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.53
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyisoindole-1,3-dione;propane
CID 143899638
2-[2-(2-bromoethoxy)ethoxy]isoindole-1,3-dione
CID 67469414
2-[2-(diethylamino)ethoxy]isoindole-1,3-dione
CID 15918162
2-hydroxyisoindole-1,3-dione
CID 66775726
[amino-[2-(1,3-dioxoisoindol-2-yl)oxyethylsulfanyl]methylidene]azanium bromide
CID 21205590
CID 66974961
CID 66974961
azane;2-hydroxyisoindole-1,3-dione
CID 67653341
N-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]ethanesulfonamide
CID 67455194
2-(ethylsulfanylmethyl)isoindole-1,3-dione
CID 13458998
2-(4-oxopentoxy)isoindole-1,3-dione
CID 46910149
2-(1,3-dioxoisoindol-2-yl)oxyethyl acetate;molecular hydrogen
CID 158595892
2-[2-(chloromethoxy)ethoxy]isoindole-1,3-dione
CID 86101763

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-ethylsulfanylethane;2-(2-ethylsulfanylethoxy)isoindole-1,3-dione;2-hydroxyisoindole-1,3-dione?
The IUPAC name of 1-bromo-2-ethylsulfanylethane;2-(2-ethylsulfanylethoxy)isoindole-1,3-dione;2-hydroxyisoindole-1,3-dione (CID 158095999) is 1-bromo-2-ethylsulfanylethane;2-(2-ethylsulfanylethoxy)isoindole-1,3-dione;2-hydroxyisoindole-1,3-dione.
What is the SMILES notation for 1-bromo-2-ethylsulfanylethane;2-(2-ethylsulfanylethoxy)isoindole-1,3-dione;2-hydroxyisoindole-1,3-dione?
The canonical SMILES for 1-bromo-2-ethylsulfanylethane;2-(2-ethylsulfanylethoxy)isoindole-1,3-dione;2-hydroxyisoindole-1,3-dione is CCSCCBr.CCSCCON1C(=O)c2ccccc2C1=O.O=C1c2ccccc2C(=O)N1O.
What is the InChIKey of 1-bromo-2-ethylsulfanylethane;2-(2-ethylsulfanylethoxy)isoindole-1,3-dione;2-hydroxyisoindole-1,3-dione?
The InChIKey is FORBIOAGQAUKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S.C8H5NO3.C4H9BrS/c1-2-17-8-7-16-13-11(14)9-5-3-4-6-10(9)12(13)15;10-7-5-3-1-2-4-6(5)8(11)9(7)12;1-2-6-4-3-5/h3-6H,2,7-8H2,1H3;1-4,12H;2-4H2,1H3.
What are the key properties of 1-bromo-2-ethylsulfanylethane;2-(2-ethylsulfanylethoxy)isoindole-1,3-dione;2-hydroxyisoindole-1,3-dione?
1-bromo-2-ethylsulfanylethane;2-(2-ethylsulfanylethoxy)isoindole-1,3-dione;2-hydroxyisoindole-1,3-dione has a molecular weight of 583.53 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-ethylsulfanylethane;2-(2-ethylsulfanylethoxy)isoindole-1,3-dione;2-hydroxyisoindole-1,3-dione is sourced from PubChem (CID 158095999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).