4-methylsulfanyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoate

C13H8Br4NO4S- — CID 53451398

IUPAC4-methylsulfanyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoate
SMILESCSCCC(C(=O)[O-])N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O
InChIInChI=1S/C13H9Br4NO4S/c1-23-3-2-4(13(21)22)18-11(19)5-6(12(18)20)8(15)10(17)9(16)7(5)14/h4H,2-3H2,1H3,(H,21,22)/p-1
InChIKeyMODAKIKOZDYIGO-UHFFFAOYSA-M
MW593.89 g/mol
LogP3.20
Rot. Bonds5

About 4-methylsulfanyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoate

4-methylsulfanyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 53451398) has the molecular formula C13H8Br4NO4S- and a molecular weight of 593.89 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name4-methylsulfanyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoate
PubChem CID53451398
Molecular FormulaC13H8Br4NO4S-
Molecular Weight593.89 g/mol
Exact Mass589.69
IUPAC Name4-methylsulfanyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoate
SMILESCSCCC(C(=O)[O-])N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O
InChIInChI=1S/C13H9Br4NO4S/c1-23-3-2-4(13(21)22)18-11(19)5-6(12(18)20)8(15)10(17)9(16)7(5)14/h4H,2-3H2,1H3,(H,21,22)/p-1
InChIKeyMODAKIKOZDYIGO-UHFFFAOYSA-M
XLogP3.20
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.89
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-methylsulfanyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoate
CID 4179639
(2R)-2-[(1R,2S,6R,7S,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylsulfanylbutanoate
CID 18389612
(2S)-4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid
CID 1179770
(2S)-5-amino-5-oxo-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid
CID 1179782
2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoic acid
CID 43345950
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride
CID 14297354
(2S)-2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate
CID 9153561
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-phenylsulfanylbutanoate
CID 6946327
2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylsulfanylbutanoic acid
CID 64837422
(2S)-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylsulfanylbutanoate
CID 9337608
(2S)-4-methylsulfanyl-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 9337551
(2R)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoic acid
CID 1178579

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of 4-methylsulfanyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoate (CID 53451398) is 4-methylsulfanyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for 4-methylsulfanyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for 4-methylsulfanyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoate is CSCCC(C(=O)[O-])N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O.
What is the InChIKey of 4-methylsulfanyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is MODAKIKOZDYIGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9Br4NO4S/c1-23-3-2-4(13(21)22)18-11(19)5-6(12(18)20)8(15)10(17)9(16)7(5)14/h4H,2-3H2,1H3,(H,21,22)/p-1.
What are the key properties of 4-methylsulfanyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoate?
4-methylsulfanyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 593.89 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 53451398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).