methyl 3-(4-amino-3-methylphenyl)sulfanyl-2-bromopropanoate

C11H14BrNO2S — CID 81091832

IUPACmethyl 3-(4-amino-3-methylphenyl)sulfanyl-2-bromopropanoate
SMILESCOC(=O)C(Br)CSc1ccc(N)c(C)c1
InChIInChI=1S/C11H14BrNO2S/c1-7-5-8(3-4-10(7)13)16-6-9(12)11(14)15-2/h3-5,9H,6,13H2,1-2H3
InChIKeySATQAIVGPLWGFP-UHFFFAOYSA-N
MW304.21 g/mol
LogP2.61
Rot. Bonds4

About methyl 3-(4-amino-3-methylphenyl)sulfanyl-2-bromopropanoate

methyl 3-(4-amino-3-methylphenyl)sulfanyl-2-bromopropanoate (PubChem CID 81091832) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is methyl 3-(4-amino-3-methylphenyl)sulfanyl-2-bromopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-amino-3-methylphenyl)sulfanyl-2-bromopropanoate
PubChem CID81091832
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Namemethyl 3-(4-amino-3-methylphenyl)sulfanyl-2-bromopropanoate
SMILESCOC(=O)C(Br)CSc1ccc(N)c(C)c1
InChIInChI=1S/C11H14BrNO2S/c1-7-5-8(3-4-10(7)13)16-6-9(12)11(14)15-2/h3-5,9H,6,13H2,1-2H3
InChIKeySATQAIVGPLWGFP-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-amino-3-fluorophenyl)sulfanyl-2-bromopropanoate
CID 81091420
methyl 2-bromo-3-(4-bromophenyl)sulfanylpropanoate
CID 81091387
methyl 2-bromo-3-(4-methylsulfonylphenyl)sulfanylpropanoate
CID 81091513
3-(4-amino-3-methylphenyl)sulfanyl-2-methylpropan-1-ol
CID 66103746
methyl 3-(4-amino-3-methylphenyl)sulfanyl-2,2-dimethylpropanoate
CID 79629545
3-(4-amino-3-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-ol
CID 79147662
methyl 2-acetamido-3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 65442211
2-(4-amino-3-methylphenyl)sulfanyl-N-methyl-N-propan-2-ylacetamide
CID 79148103
4-(4-amino-3-methylphenyl)sulfanyl-2-methylbut-2-enoic acid
CID 79148542
methyl 2-bromo-3-pyridin-2-ylsulfanylpropanoate
CID 81091172
ethyl 2-(4-amino-3-methylphenyl)sulfanyl-2-phenylacetate
CID 106676911
2-(4-amino-3-methylphenyl)sulfanyl-N-(5-methylhexan-2-yl)acetamide
CID 79148077

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-amino-3-methylphenyl)sulfanyl-2-bromopropanoate?
The IUPAC name of methyl 3-(4-amino-3-methylphenyl)sulfanyl-2-bromopropanoate (CID 81091832) is methyl 3-(4-amino-3-methylphenyl)sulfanyl-2-bromopropanoate.
What is the SMILES notation for methyl 3-(4-amino-3-methylphenyl)sulfanyl-2-bromopropanoate?
The canonical SMILES for methyl 3-(4-amino-3-methylphenyl)sulfanyl-2-bromopropanoate is COC(=O)C(Br)CSc1ccc(N)c(C)c1.
What is the InChIKey of methyl 3-(4-amino-3-methylphenyl)sulfanyl-2-bromopropanoate?
The InChIKey is SATQAIVGPLWGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c1-7-5-8(3-4-10(7)13)16-6-9(12)11(14)15-2/h3-5,9H,6,13H2,1-2H3.
What are the key properties of methyl 3-(4-amino-3-methylphenyl)sulfanyl-2-bromopropanoate?
methyl 3-(4-amino-3-methylphenyl)sulfanyl-2-bromopropanoate has a molecular weight of 304.21 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-amino-3-methylphenyl)sulfanyl-2-bromopropanoate is sourced from PubChem (CID 81091832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).