tert-butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate

C15H21BrFNO2S — CID 139689461

IUPACtert-butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
SMILESCC(C)C(Sc1cc(N)c(F)cc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C15H21BrFNO2S/c1-8(2)13(14(19)20-15(3,4)5)21-12-7-11(18)10(17)6-9(12)16/h6-8,13H,18H2,1-5H3
InChIKeyWIEMUAKXLRFBCU-UHFFFAOYSA-N
MW378.31 g/mol
LogP4.63
Rot. Bonds4

About tert-butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate

tert-butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate (PubChem CID 139689461) has the molecular formula C15H21BrFNO2S and a molecular weight of 378.31 g/mol. Its IUPAC name is tert-butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
PubChem CID139689461
Molecular FormulaC15H21BrFNO2S
Molecular Weight378.31 g/mol
Exact Mass377.05
IUPAC Nametert-butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
SMILESCC(C)C(Sc1cc(N)c(F)cc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C15H21BrFNO2S/c1-8(2)13(14(19)20-15(3,4)5)21-12-7-11(18)10(17)6-9(12)16/h6-8,13H,18H2,1-5H3
InChIKeyWIEMUAKXLRFBCU-UHFFFAOYSA-N
XLogP4.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 54.63
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

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
Butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylbutanoate
CID 139689455
Tert-butyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate
CID 139689457

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate?
The IUPAC name of tert-butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate (CID 139689461) is tert-butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate.
What is the SMILES notation for tert-butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate?
The canonical SMILES for tert-butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate is CC(C)C(Sc1cc(N)c(F)cc1Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate?
The InChIKey is WIEMUAKXLRFBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNO2S/c1-8(2)13(14(19)20-15(3,4)5)21-12-7-11(18)10(17)6-9(12)16/h6-8,13H,18H2,1-5H3.
What are the key properties of tert-butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate?
tert-butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate has a molecular weight of 378.31 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate is sourced from PubChem (CID 139689461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).