ethyl 2-(4-amino-2-bromophenyl)sulfanyl-2-fluoroacetate

C10H11BrFNO2S — CID 82841796

IUPACethyl 2-(4-amino-2-bromophenyl)sulfanyl-2-fluoroacetate
SMILESCCOC(=O)C(F)Sc1ccc(N)cc1Br
InChIInChI=1S/C10H11BrFNO2S/c1-2-15-10(14)9(12)16-8-4-3-6(13)5-7(8)11/h3-5,9H,2,13H2,1H3
InChIKeyHLJYYNPPXFIJAJ-UHFFFAOYSA-N
MW308.17 g/mol
LogP2.98
Rot. Bonds4

About ethyl 2-(4-amino-2-bromophenyl)sulfanyl-2-fluoroacetate

ethyl 2-(4-amino-2-bromophenyl)sulfanyl-2-fluoroacetate (PubChem CID 82841796) has the molecular formula C10H11BrFNO2S and a molecular weight of 308.17 g/mol. Its IUPAC name is ethyl 2-(4-amino-2-bromophenyl)sulfanyl-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(4-amino-2-bromophenyl)sulfanyl-2-fluoroacetate
PubChem CID82841796
Molecular FormulaC10H11BrFNO2S
Molecular Weight308.17 g/mol
Exact Mass306.97
IUPAC Nameethyl 2-(4-amino-2-bromophenyl)sulfanyl-2-fluoroacetate
SMILESCCOC(=O)C(F)Sc1ccc(N)cc1Br
InChIInChI=1S/C10H11BrFNO2S/c1-2-15-10(14)9(12)16-8-4-3-6(13)5-7(8)11/h3-5,9H,2,13H2,1H3
InChIKeyHLJYYNPPXFIJAJ-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-amino-2-bromophenyl)sulfanyl-2-fluoroacetate?
The IUPAC name of ethyl 2-(4-amino-2-bromophenyl)sulfanyl-2-fluoroacetate (CID 82841796) is ethyl 2-(4-amino-2-bromophenyl)sulfanyl-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(4-amino-2-bromophenyl)sulfanyl-2-fluoroacetate?
The canonical SMILES for ethyl 2-(4-amino-2-bromophenyl)sulfanyl-2-fluoroacetate is CCOC(=O)C(F)Sc1ccc(N)cc1Br.
What is the InChIKey of ethyl 2-(4-amino-2-bromophenyl)sulfanyl-2-fluoroacetate?
The InChIKey is HLJYYNPPXFIJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO2S/c1-2-15-10(14)9(12)16-8-4-3-6(13)5-7(8)11/h3-5,9H,2,13H2,1H3.
What are the key properties of ethyl 2-(4-amino-2-bromophenyl)sulfanyl-2-fluoroacetate?
ethyl 2-(4-amino-2-bromophenyl)sulfanyl-2-fluoroacetate has a molecular weight of 308.17 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-amino-2-bromophenyl)sulfanyl-2-fluoroacetate is sourced from PubChem (CID 82841796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).