methyl 3-(2-amino-4-bromophenyl)sulfanyl-2-methylpropanoate

C11H14BrNO2S — CID 61318042

IUPACmethyl 3-(2-amino-4-bromophenyl)sulfanyl-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1ccc(Br)cc1N
InChIInChI=1S/C11H14BrNO2S/c1-7(11(14)15-2)6-16-10-4-3-8(12)5-9(10)13/h3-5,7H,6,13H2,1-2H3
InChIKeyIELCSUFMPRIAJK-UHFFFAOYSA-N
MW304.21 g/mol
LogP2.93
Rot. Bonds4

About methyl 3-(2-amino-4-bromophenyl)sulfanyl-2-methylpropanoate

methyl 3-(2-amino-4-bromophenyl)sulfanyl-2-methylpropanoate (PubChem CID 61318042) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is methyl 3-(2-amino-4-bromophenyl)sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-4-bromophenyl)sulfanyl-2-methylpropanoate
PubChem CID61318042
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Namemethyl 3-(2-amino-4-bromophenyl)sulfanyl-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1ccc(Br)cc1N
InChIInChI=1S/C11H14BrNO2S/c1-7(11(14)15-2)6-16-10-4-3-8(12)5-9(10)13/h3-5,7H,6,13H2,1-2H3
InChIKeyIELCSUFMPRIAJK-UHFFFAOYSA-N
XLogP2.93
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(methoxymethylsulfanyl)aniline
CID 65364514
methyl 3-[(2-amino-4-bromophenyl)sulfanylmethyl]furan-2-carboxylate
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methyl (2R)-3-(2-methoxyphenyl)sulfanyl-2-methylpropanoate
CID 59809197
methyl (2R)-3-(2-amino-5-bromoanilino)-2-methylpropanoate
CID 129386301
methyl 4-(2-amino-4-bromophenyl)sulfanyl-2-ethylbut-2-enoate
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methyl 4-(2-amino-4-bromophenyl)sulfanylbenzoate
CID 91877532
2-(2-amino-4-bromophenyl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 43306176
methyl 3-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanoate
CID 107535760
2-(2-amino-4-bromophenyl)sulfanyl-N-(2-methylpropylcarbamoyl)acetamide
CID 43305811
methyl 2-methyl-3-(2-methylsulfonylphenyl)sulfanylpropanoate
CID 66114446
2-(2-amino-4-bromophenyl)sulfanyl-N,N-diethylacetamide
CID 43306118
methyl 3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 79713622

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-4-bromophenyl)sulfanyl-2-methylpropanoate?
The IUPAC name of methyl 3-(2-amino-4-bromophenyl)sulfanyl-2-methylpropanoate (CID 61318042) is methyl 3-(2-amino-4-bromophenyl)sulfanyl-2-methylpropanoate.
What is the SMILES notation for methyl 3-(2-amino-4-bromophenyl)sulfanyl-2-methylpropanoate?
The canonical SMILES for methyl 3-(2-amino-4-bromophenyl)sulfanyl-2-methylpropanoate is COC(=O)C(C)CSc1ccc(Br)cc1N.
What is the InChIKey of methyl 3-(2-amino-4-bromophenyl)sulfanyl-2-methylpropanoate?
The InChIKey is IELCSUFMPRIAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c1-7(11(14)15-2)6-16-10-4-3-8(12)5-9(10)13/h3-5,7H,6,13H2,1-2H3.
What are the key properties of methyl 3-(2-amino-4-bromophenyl)sulfanyl-2-methylpropanoate?
methyl 3-(2-amino-4-bromophenyl)sulfanyl-2-methylpropanoate has a molecular weight of 304.21 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-4-bromophenyl)sulfanyl-2-methylpropanoate is sourced from PubChem (CID 61318042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).