methyl 3,5-dibromo-2-(3-methylsulfanylpropylamino)benzoate

C12H15Br2NO2S — CID 63452023

IUPACmethyl 3,5-dibromo-2-(3-methylsulfanylpropylamino)benzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NCCCSC
InChIInChI=1S/C12H15Br2NO2S/c1-17-12(16)9-6-8(13)7-10(14)11(9)15-4-3-5-18-2/h6-7,15H,3-5H2,1-2H3
InChIKeyHCWUUIIDZRPZBE-UHFFFAOYSA-N
MW397.13 g/mol
LogP4.16
Rot. Bonds6

About methyl 3,5-dibromo-2-(3-methylsulfanylpropylamino)benzoate

methyl 3,5-dibromo-2-(3-methylsulfanylpropylamino)benzoate (PubChem CID 63452023) has the molecular formula C12H15Br2NO2S and a molecular weight of 397.13 g/mol. Its IUPAC name is methyl 3,5-dibromo-2-(3-methylsulfanylpropylamino)benzoate.

Molecular Properties

Compound Namemethyl 3,5-dibromo-2-(3-methylsulfanylpropylamino)benzoate
PubChem CID63452023
Molecular FormulaC12H15Br2NO2S
Molecular Weight397.13 g/mol
Exact Mass394.92
IUPAC Namemethyl 3,5-dibromo-2-(3-methylsulfanylpropylamino)benzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NCCCSC
InChIInChI=1S/C12H15Br2NO2S/c1-17-12(16)9-6-8(13)7-10(14)11(9)15-4-3-5-18-2/h6-7,15H,3-5H2,1-2H3
InChIKeyHCWUUIIDZRPZBE-UHFFFAOYSA-N
XLogP4.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.13
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,5-dibromo-2-(hexylamino)benzoate
CID 63451536
2,4,6-tribromo-N-(4-methylsulfanylbutyl)aniline
CID 103087337
methyl 3,5-dibromo-2-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate
CID 81412150
2,6-dibromo-4-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103087335
4-bromo-2-methoxy-6-methyl-N-(3-methylsulfanylpropyl)aniline
CID 60943372
methyl 5-methyl-2-(4-methylsulfanylbutylamino)benzoate
CID 103087420
4-bromo-2,6-dichloro-N-(4-methylsulfanylbutyl)aniline
CID 103087339
methyl 3,5-dibromo-2-(heptan-4-ylamino)benzoate
CID 63451582
methyl 3,5-dibromo-2-(furan-3-ylmethylamino)benzoate
CID 63450833
methyl 3,5-dibromo-2-(2-hydroxyethoxycarbonylamino)benzoate
CID 79345517
methyl 3-bromo-5-methyl-2-[4-(4-methylphenoxy)butylamino]benzoate
CID 18802854
methyl 2-(3-aminobutanoylamino)-3,5-dibromobenzoate
CID 54863064

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dibromo-2-(3-methylsulfanylpropylamino)benzoate?
The IUPAC name of methyl 3,5-dibromo-2-(3-methylsulfanylpropylamino)benzoate (CID 63452023) is methyl 3,5-dibromo-2-(3-methylsulfanylpropylamino)benzoate.
What is the SMILES notation for methyl 3,5-dibromo-2-(3-methylsulfanylpropylamino)benzoate?
The canonical SMILES for methyl 3,5-dibromo-2-(3-methylsulfanylpropylamino)benzoate is COC(=O)c1cc(Br)cc(Br)c1NCCCSC.
What is the InChIKey of methyl 3,5-dibromo-2-(3-methylsulfanylpropylamino)benzoate?
The InChIKey is HCWUUIIDZRPZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO2S/c1-17-12(16)9-6-8(13)7-10(14)11(9)15-4-3-5-18-2/h6-7,15H,3-5H2,1-2H3.
What are the key properties of methyl 3,5-dibromo-2-(3-methylsulfanylpropylamino)benzoate?
methyl 3,5-dibromo-2-(3-methylsulfanylpropylamino)benzoate has a molecular weight of 397.13 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dibromo-2-(3-methylsulfanylpropylamino)benzoate is sourced from PubChem (CID 63452023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).