S-[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate

C16H22FNO3S — CID 59841167

IUPACS-[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
SMILESCC(=O)SC[C@@H](Cc1ccccc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22FNO3S/c1-11(19)22-10-13(18-15(20)21-16(2,3)4)9-12-7-5-6-8-14(12)17/h5-8,13H,9-10H2,1-4H3,(H,18,20)/t13-/m1/s1
InChIKeyCXDRVLCDZSTYEN-CYBMUJFWSA-N
MW327.42 g/mol
LogP3.54
Rot. Bonds5

About S-[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate

S-[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate (PubChem CID 59841167) has the molecular formula C16H22FNO3S and a molecular weight of 327.42 g/mol. Its IUPAC name is S-[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate.

Molecular Properties

Compound NameS-[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
PubChem CID59841167
Molecular FormulaC16H22FNO3S
Molecular Weight327.42 g/mol
Exact Mass327.13
IUPAC NameS-[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
SMILESCC(=O)SC[C@@H](Cc1ccccc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22FNO3S/c1-11(19)22-10-13(18-15(20)21-16(2,3)4)9-12-7-5-6-8-14(12)17/h5-8,13H,9-10H2,1-4H3,(H,18,20)/t13-/m1/s1
InChIKeyCXDRVLCDZSTYEN-CYBMUJFWSA-N
XLogP3.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate?
The IUPAC name of S-[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate (CID 59841167) is S-[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate.
What is the SMILES notation for S-[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate?
The canonical SMILES for S-[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate is CC(=O)SC[C@@H](Cc1ccccc1F)NC(=O)OC(C)(C)C.
What is the InChIKey of S-[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate?
The InChIKey is CXDRVLCDZSTYEN-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22FNO3S/c1-11(19)22-10-13(18-15(20)21-16(2,3)4)9-12-7-5-6-8-14(12)17/h5-8,13H,9-10H2,1-4H3,(H,18,20)/t13-/m1/s1.
What are the key properties of S-[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate?
S-[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate has a molecular weight of 327.42 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate is sourced from PubChem (CID 59841167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).