butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate

C14H19BrFNO2S — CID 139689455

IUPACbutyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate
SMILESCCCCOC(=O)C(CC)Sc1cc(N)c(F)cc1Br
InChIInChI=1S/C14H19BrFNO2S/c1-3-5-6-19-14(18)12(4-2)20-13-8-11(17)10(16)7-9(13)15/h7-8,12H,3-6,17H2,1-2H3
InChIKeyDCDXBZVXOBVTSY-UHFFFAOYSA-N
MW364.28 g/mol
LogP4.38
Rot. Bonds7

About butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate

butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate (PubChem CID 139689455) has the molecular formula C14H19BrFNO2S and a molecular weight of 364.28 g/mol. Its IUPAC name is butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Namebutyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate
PubChem CID139689455
Molecular FormulaC14H19BrFNO2S
Molecular Weight364.28 g/mol
Exact Mass363.03
IUPAC Namebutyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate
SMILESCCCCOC(=O)C(CC)Sc1cc(N)c(F)cc1Br
InChIInChI=1S/C14H19BrFNO2S/c1-3-5-6-19-14(18)12(4-2)20-13-8-11(17)10(16)7-9(13)15/h7-8,12H,3-6,17H2,1-2H3
InChIKeyDCDXBZVXOBVTSY-UHFFFAOYSA-N
XLogP4.38
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Cyclopentyl 2-(2-bromo-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate
CID 19995645
Ethyl 2-(2-bromo-4-fluoro-5-isocyanatophenyl)sulfanylpropanoate
CID 21804311
1-(5-Amino-2-bromo-4-fluorophenyl)sulfanylpropan-2-one
CID 70476095
S-(5-amino-2-bromo-4-fluorophenyl) propanethioate
CID 88693728
2-Methylpropyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689418
Ethyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689421
Butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689435
Ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139689446
Propyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpentanoate
CID 139689447
Methyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689452
Butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylbutanoate
CID 139689454
Tert-butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139689461

Frequently Asked Questions

What is the IUPAC name of butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate?
The IUPAC name of butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate (CID 139689455) is butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate.
What is the SMILES notation for butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate?
The canonical SMILES for butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate is CCCCOC(=O)C(CC)Sc1cc(N)c(F)cc1Br.
What is the InChIKey of butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate?
The InChIKey is DCDXBZVXOBVTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO2S/c1-3-5-6-19-14(18)12(4-2)20-13-8-11(17)10(16)7-9(13)15/h7-8,12H,3-6,17H2,1-2H3.
What are the key properties of butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate?
butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate has a molecular weight of 364.28 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate is sourced from PubChem (CID 139689455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).