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

C10H11BrFNO2S — CID 81091420

IUPACmethyl 3-(4-amino-3-fluorophenyl)sulfanyl-2-bromopropanoate
SMILESCOC(=O)C(Br)CSc1ccc(N)c(F)c1
InChIInChI=1S/C10H11BrFNO2S/c1-15-10(14)7(11)5-16-6-2-3-9(13)8(12)4-6/h2-4,7H,5,13H2,1H3
InChIKeyRMSSHZDPVQMEBQ-UHFFFAOYSA-N
MW308.17 g/mol
LogP2.44
Rot. Bonds4

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

methyl 3-(4-amino-3-fluorophenyl)sulfanyl-2-bromopropanoate (PubChem CID 81091420) has the molecular formula C10H11BrFNO2S and a molecular weight of 308.17 g/mol. Its IUPAC name is methyl 3-(4-amino-3-fluorophenyl)sulfanyl-2-bromopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-amino-3-fluorophenyl)sulfanyl-2-bromopropanoate
PubChem CID81091420
Molecular FormulaC10H11BrFNO2S
Molecular Weight308.17 g/mol
Exact Mass306.97
IUPAC Namemethyl 3-(4-amino-3-fluorophenyl)sulfanyl-2-bromopropanoate
SMILESCOC(=O)C(Br)CSc1ccc(N)c(F)c1
InChIInChI=1S/C10H11BrFNO2S/c1-15-10(14)7(11)5-16-6-2-3-9(13)8(12)4-6/h2-4,7H,5,13H2,1H3
InChIKeyRMSSHZDPVQMEBQ-UHFFFAOYSA-N
XLogP2.44
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 52.44
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-methylphenyl)sulfanyl-2-bromopropanoate
CID 81091832
methyl 2-bromo-3-(4-bromophenyl)sulfanylpropanoate
CID 81091387
methyl 3-(4-amino-3-fluorophenyl)sulfanylpropanoate
CID 79141965
2-fluoro-4-(2-methylpropylsulfanyl)aniline
CID 79140638
4-(2-aminopropylsulfanyl)-2-fluoroaniline
CID 102689536
methyl 2-bromo-3-(4-methylsulfonylphenyl)sulfanylpropanoate
CID 81091513
2-(4-amino-3-fluorophenyl)sulfanyl-N-tert-butylacetamide
CID 79141366
2-(4-amino-3-fluorophenyl)sulfanyl-N-(methylcarbamoyl)acetamide
CID 79140915
4-(4-amino-3-fluorophenyl)sulfanyl-2-methylbut-2-enoic acid
CID 79141091
butyl 2-(4-amino-3-fluorophenyl)sulfanylacetate
CID 79141628
N-[4-[(4-amino-3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 79140742
2-(4-amino-3-fluorophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 79141742

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-amino-3-fluorophenyl)sulfanyl-2-bromopropanoate?
The IUPAC name of methyl 3-(4-amino-3-fluorophenyl)sulfanyl-2-bromopropanoate (CID 81091420) is methyl 3-(4-amino-3-fluorophenyl)sulfanyl-2-bromopropanoate.
What is the SMILES notation for methyl 3-(4-amino-3-fluorophenyl)sulfanyl-2-bromopropanoate?
The canonical SMILES for methyl 3-(4-amino-3-fluorophenyl)sulfanyl-2-bromopropanoate is COC(=O)C(Br)CSc1ccc(N)c(F)c1.
What is the InChIKey of methyl 3-(4-amino-3-fluorophenyl)sulfanyl-2-bromopropanoate?
The InChIKey is RMSSHZDPVQMEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO2S/c1-15-10(14)7(11)5-16-6-2-3-9(13)8(12)4-6/h2-4,7H,5,13H2,1H3.
What are the key properties of methyl 3-(4-amino-3-fluorophenyl)sulfanyl-2-bromopropanoate?
methyl 3-(4-amino-3-fluorophenyl)sulfanyl-2-bromopropanoate has a molecular weight of 308.17 g/mol, XLogP of 2.44, 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-fluorophenyl)sulfanyl-2-bromopropanoate is sourced from PubChem (CID 81091420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).