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

C13H17BrFNO2S — CID 139689435

IUPACbutyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate
SMILESCCCCOC(=O)C(C)Sc1cc(N)c(F)cc1Br
InChIInChI=1S/C13H17BrFNO2S/c1-3-4-5-18-13(17)8(2)19-12-7-11(16)10(15)6-9(12)14/h6-8H,3-5,16H2,1-2H3
InChIKeyRXTFNJCTCSZSCE-UHFFFAOYSA-N
MW350.25 g/mol
LogP3.99
Rot. Bonds6

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

butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate (PubChem CID 139689435) has the molecular formula C13H17BrFNO2S and a molecular weight of 350.25 g/mol. Its IUPAC name is butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Namebutyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate
PubChem CID139689435
Molecular FormulaC13H17BrFNO2S
Molecular Weight350.25 g/mol
Exact Mass349.01
IUPAC Namebutyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate
SMILESCCCCOC(=O)C(C)Sc1cc(N)c(F)cc1Br
InChIInChI=1S/C13H17BrFNO2S/c1-3-4-5-18-13(17)8(2)19-12-7-11(16)10(15)6-9(12)14/h6-8H,3-5,16H2,1-2H3
InChIKeyRXTFNJCTCSZSCE-UHFFFAOYSA-N
XLogP3.99
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 53.99
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

propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139690057
4-bromo-5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-fluorobenzoic acid
CID 139689292
butan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate
CID 139690133
heptyl 5-amino-2-bromo-4-fluorobenzoate
CID 63447062
butyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpentanoate
CID 139690235
ethyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139689567
propyl 2-(2-bromo-5-carbonazidoyl-4-fluorophenyl)sulfanylpropanoate
CID 139689375
butyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139689859
methyl 2-(5-amino-2,4-difluorophenyl)sulfanylpropanoate
CID 139690013
propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139690331
butyl 4-bromo-2,5-difluorobenzoate
CID 122492593
nonyl 4-amino-2,5-difluorobenzoate
CID 104700308

Frequently Asked Questions

What is the IUPAC name of butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate (CID 139689435) is butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate is CCCCOC(=O)C(C)Sc1cc(N)c(F)cc1Br.
What is the InChIKey of butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate?
The InChIKey is RXTFNJCTCSZSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2S/c1-3-4-5-18-13(17)8(2)19-12-7-11(16)10(15)6-9(12)14/h6-8H,3-5,16H2,1-2H3.
What are the key properties of butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate?
butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate has a molecular weight of 350.25 g/mol, XLogP of 3.99, 6 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)sulfanylpropanoate is sourced from PubChem (CID 139689435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).