butan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate

C14H19BrFNO2S — CID 139690133

IUPACbutan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate
SMILESCCC(C)OC(=O)C(CC)Sc1cc(N)c(F)cc1Br
InChIInChI=1S/C14H19BrFNO2S/c1-4-8(3)19-14(18)12(5-2)20-13-7-11(17)10(16)6-9(13)15/h6-8,12H,4-5,17H2,1-3H3
InChIKeyJCLHMQPOTTUOAI-UHFFFAOYSA-N
MW364.28 g/mol
LogP4.38
Rot. Bonds6

About butan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate

butan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate (PubChem CID 139690133) has the molecular formula C14H19BrFNO2S and a molecular weight of 364.28 g/mol. Its IUPAC name is butan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Namebutan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate
PubChem CID139690133
Molecular FormulaC14H19BrFNO2S
Molecular Weight364.28 g/mol
Exact Mass363.03
IUPAC Namebutan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate
SMILESCCC(C)OC(=O)C(CC)Sc1cc(N)c(F)cc1Br
InChIInChI=1S/C14H19BrFNO2S/c1-4-8(3)19-14(18)12(5-2)20-13-7-11(17)10(16)6-9(13)15/h6-8,12H,4-5,17H2,1-3H3
InChIKeyJCLHMQPOTTUOAI-UHFFFAOYSA-N
XLogP4.38
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689435
4-bromo-2-fluoro-5-(1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid
CID 139689203
butan-2-yl 4-amino-2,5-difluorobenzoate
CID 104700517
propan-2-yl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylbutanoate
CID 139689443
butan-2-yl 2-[2-chloro-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylbutanoate
CID 139689631
butyl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylbutanoate
CID 139689859
5-amino-2-bromo-4-fluoro-N-(3-methylpentan-2-yl)benzamide
CID 62816658
butan-2-yl 2-[2-chloro-5-(2,2-dimethylbutanoylamino)-4-fluorophenyl]sulfanylbutanoate
CID 139701606
propan-2-yl 2-[2-bromo-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
CID 139689964
1-cyanopropyl 5-amino-2-bromo-4-fluorobenzoate
CID 62816153
[1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-bromo-4-fluorobenzoate
CID 55118575
propan-2-yl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanylbutanoate
CID 139689323

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate?
The IUPAC name of butan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate (CID 139690133) is butan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate.
What is the SMILES notation for butan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate?
The canonical SMILES for butan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate is CCC(C)OC(=O)C(CC)Sc1cc(N)c(F)cc1Br.
What is the InChIKey of butan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate?
The InChIKey is JCLHMQPOTTUOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO2S/c1-4-8(3)19-14(18)12(5-2)20-13-7-11(17)10(16)6-9(13)15/h6-8,12H,4-5,17H2,1-3H3.
What are the key properties of butan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate?
butan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate has a molecular weight of 364.28 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate is sourced from PubChem (CID 139690133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).