propan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate

C14H19BrFNO2S — CID 139689538

IUPACpropan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
SMILESCC(C)OC(=O)C(Sc1cc(N)c(F)cc1Br)C(C)C
InChIInChI=1S/C14H19BrFNO2S/c1-7(2)13(14(18)19-8(3)4)20-12-6-11(17)10(16)5-9(12)15/h5-8,13H,17H2,1-4H3
InChIKeyUKTSZNDNLZBFNB-UHFFFAOYSA-N
MW364.28 g/mol
LogP4.24
Rot. Bonds5

About propan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate

propan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate (PubChem CID 139689538) has the molecular formula C14H19BrFNO2S and a molecular weight of 364.28 g/mol. Its IUPAC name is propan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
PubChem CID139689538
Molecular FormulaC14H19BrFNO2S
Molecular Weight364.28 g/mol
Exact Mass363.03
IUPAC Namepropan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
SMILESCC(C)OC(=O)C(Sc1cc(N)c(F)cc1Br)C(C)C
InChIInChI=1S/C14H19BrFNO2S/c1-7(2)13(14(18)19-8(3)4)20-12-6-11(17)10(16)5-9(12)15/h5-8,13H,17H2,1-4H3
InChIKeyUKTSZNDNLZBFNB-UHFFFAOYSA-N
XLogP4.24
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 54.24
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 propan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate?
The IUPAC name of propan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate (CID 139689538) is propan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate.
What is the SMILES notation for propan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate?
The canonical SMILES for propan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate is CC(C)OC(=O)C(Sc1cc(N)c(F)cc1Br)C(C)C.
What is the InChIKey of propan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate?
The InChIKey is UKTSZNDNLZBFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO2S/c1-7(2)13(14(18)19-8(3)4)20-12-6-11(17)10(16)5-9(12)15/h5-8,13H,17H2,1-4H3.
What are the key properties of propan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate?
propan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate has a molecular weight of 364.28 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate is sourced from PubChem (CID 139689538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).