propan-2-yl (2Z)-2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate

C15H19BrFNO3S — CID 164682729

IUPACpropan-2-yl (2Z)-2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate
SMILESCC(C)OC(=O)/C(=N\[S@@](=O)C(C)(C)C)c1cc(Br)ccc1F
InChIInChI=1S/C15H19BrFNO3S/c1-9(2)21-14(19)13(18-22(20)15(3,4)5)11-8-10(16)6-7-12(11)17/h6-9H,1-5H3/b18-13-/t22-/m0/s1
InChIKeyAQAZTDMSSCBICS-CHMLTUNVSA-N
MW392.29 g/mol
LogP3.79
Rot. Bonds4

About propan-2-yl (2Z)-2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate

propan-2-yl (2Z)-2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate (PubChem CID 164682729) has the molecular formula C15H19BrFNO3S and a molecular weight of 392.29 g/mol. Its IUPAC name is propan-2-yl (2Z)-2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate.

Molecular Properties

Compound Namepropan-2-yl (2Z)-2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate
PubChem CID164682729
Molecular FormulaC15H19BrFNO3S
Molecular Weight392.29 g/mol
Exact Mass391.03
IUPAC Namepropan-2-yl (2Z)-2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate
SMILESCC(C)OC(=O)/C(=N\[S@@](=O)C(C)(C)C)c1cc(Br)ccc1F
InChIInChI=1S/C15H19BrFNO3S/c1-9(2)21-14(19)13(18-22(20)15(3,4)5)11-8-10(16)6-7-12(11)17/h6-9H,1-5H3/b18-13-/t22-/m0/s1
InChIKeyAQAZTDMSSCBICS-CHMLTUNVSA-N
XLogP3.79
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2Z)-2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate?
The IUPAC name of propan-2-yl (2Z)-2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate (CID 164682729) is propan-2-yl (2Z)-2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate.
What is the SMILES notation for propan-2-yl (2Z)-2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate?
The canonical SMILES for propan-2-yl (2Z)-2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate is CC(C)OC(=O)/C(=N\[S@@](=O)C(C)(C)C)c1cc(Br)ccc1F.
What is the InChIKey of propan-2-yl (2Z)-2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate?
The InChIKey is AQAZTDMSSCBICS-CHMLTUNVSA-N. The full InChI is InChI=1S/C15H19BrFNO3S/c1-9(2)21-14(19)13(18-22(20)15(3,4)5)11-8-10(16)6-7-12(11)17/h6-9H,1-5H3/b18-13-/t22-/m0/s1.
What are the key properties of propan-2-yl (2Z)-2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate?
propan-2-yl (2Z)-2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate has a molecular weight of 392.29 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2Z)-2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate is sourced from PubChem (CID 164682729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).