[amino-[2-(1,3-dioxoisoindol-2-yl)oxyethylsulfanyl]methylidene]azanium bromide

C11H12BrN3O3S — CID 21205590

IUPAC[amino-[2-(1,3-dioxoisoindol-2-yl)oxyethylsulfanyl]methylidene]azanium bromide
SMILESNC(=[NH2+])SCCON1C(=O)c2ccccc2C1=O.[Br-]
InChIInChI=1S/C11H11N3O3S.BrH/c12-11(13)18-6-5-17-14-9(15)7-3-1-2-4-8(7)10(14)16;/h1-4H,5-6H2,(H3,12,13);1H
InChIKeyWCCASMCHYKEXQM-UHFFFAOYSA-N
MW346.21 g/mol
LogP-3.97
Rot. Bonds4

About [amino-[2-(1,3-dioxoisoindol-2-yl)oxyethylsulfanyl]methylidene]azanium bromide

[amino-[2-(1,3-dioxoisoindol-2-yl)oxyethylsulfanyl]methylidene]azanium bromide (PubChem CID 21205590) has the molecular formula C11H12BrN3O3S and a molecular weight of 346.21 g/mol. Its IUPAC name is [amino-[2-(1,3-dioxoisoindol-2-yl)oxyethylsulfanyl]methylidene]azanium bromide.

Molecular Properties

Compound Name[amino-[2-(1,3-dioxoisoindol-2-yl)oxyethylsulfanyl]methylidene]azanium bromide
PubChem CID21205590
Molecular FormulaC11H12BrN3O3S
Molecular Weight346.21 g/mol
Exact Mass344.98
IUPAC Name[amino-[2-(1,3-dioxoisoindol-2-yl)oxyethylsulfanyl]methylidene]azanium bromide
SMILESNC(=[NH2+])SCCON1C(=O)c2ccccc2C1=O.[Br-]
InChIInChI=1S/C11H11N3O3S.BrH/c12-11(13)18-6-5-17-14-9(15)7-3-1-2-4-8(7)10(14)16;/h1-4H,5-6H2,(H3,12,13);1H
InChIKeyWCCASMCHYKEXQM-UHFFFAOYSA-N
XLogP-3.97
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 5-3.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-aminooxyethanol;2-(2-hydroxyethoxy)isoindole-1,3-dione;hydrochloride
CID 158649274
2-(1,3-dioxoisoindol-2-yl)oxyethyl acetate;molecular hydrogen
CID 158595892
2-[2-(chloromethoxy)ethoxy]isoindole-1,3-dione
CID 86101763
2-[2-(2-hydroxyphenyl)ethoxy]isoindole-1,3-dione
CID 175182772
1-bromo-2-ethylsulfanylethane;2-(2-ethylsulfanylethoxy)isoindole-1,3-dione;2-hydroxyisoindole-1,3-dione
CID 158095999
2-(4-oxopentoxy)isoindole-1,3-dione
CID 46910149
2-[1-[2-(1,3-dioxoisoindol-2-yl)oxyethyl]tetrazol-5-yl]acetic acid
CID 129117351
2-[2-(2-bromoethoxy)ethoxy]isoindole-1,3-dione
CID 67469414
2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyacetyl]oxyethoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)oxyacetate
CID 21239173
2-(2-aminoprop-2-enoxy)isoindole-1,3-dione;methanamine;propane
CID 143480902
2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]isoindole-1,3-dione
CID 168975357
3-(1,3-dioxoisoindol-2-yl)oxypropyl-trimethylazanium
CID 155683089

Frequently Asked Questions

What is the IUPAC name of [amino-[2-(1,3-dioxoisoindol-2-yl)oxyethylsulfanyl]methylidene]azanium bromide?
The IUPAC name of [amino-[2-(1,3-dioxoisoindol-2-yl)oxyethylsulfanyl]methylidene]azanium bromide (CID 21205590) is [amino-[2-(1,3-dioxoisoindol-2-yl)oxyethylsulfanyl]methylidene]azanium bromide.
What is the SMILES notation for [amino-[2-(1,3-dioxoisoindol-2-yl)oxyethylsulfanyl]methylidene]azanium bromide?
The canonical SMILES for [amino-[2-(1,3-dioxoisoindol-2-yl)oxyethylsulfanyl]methylidene]azanium bromide is NC(=[NH2+])SCCON1C(=O)c2ccccc2C1=O.[Br-].
What is the InChIKey of [amino-[2-(1,3-dioxoisoindol-2-yl)oxyethylsulfanyl]methylidene]azanium bromide?
The InChIKey is WCCASMCHYKEXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S.BrH/c12-11(13)18-6-5-17-14-9(15)7-3-1-2-4-8(7)10(14)16;/h1-4H,5-6H2,(H3,12,13);1H.
What are the key properties of [amino-[2-(1,3-dioxoisoindol-2-yl)oxyethylsulfanyl]methylidene]azanium bromide?
[amino-[2-(1,3-dioxoisoindol-2-yl)oxyethylsulfanyl]methylidene]azanium bromide has a molecular weight of 346.21 g/mol, XLogP of -3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[2-(1,3-dioxoisoindol-2-yl)oxyethylsulfanyl]methylidene]azanium bromide is sourced from PubChem (CID 21205590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).