S-[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate

C16H21F2NO3S — CID 58075905

IUPACS-[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
SMILESCC(=O)SCC(Cc1cc(F)ccc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21F2NO3S/c1-10(20)23-9-13(19-15(21)22-16(2,3)4)8-11-7-12(17)5-6-14(11)18/h5-7,13H,8-9H2,1-4H3,(H,19,21)
InChIKeyBBSDCQLWRDZXCC-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.68
Rot. Bonds5

About S-[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate

S-[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate (PubChem CID 58075905) has the molecular formula C16H21F2NO3S and a molecular weight of 345.41 g/mol. Its IUPAC name is S-[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
PubChem CID58075905
Molecular FormulaC16H21F2NO3S
Molecular Weight345.41 g/mol
Exact Mass345.12
IUPAC NameS-[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
SMILESCC(=O)SCC(Cc1cc(F)ccc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21F2NO3S/c1-10(20)23-9-13(19-15(21)22-16(2,3)4)8-11-7-12(17)5-6-14(11)18/h5-7,13H,8-9H2,1-4H3,(H,19,21)
InChIKeyBBSDCQLWRDZXCC-UHFFFAOYSA-N
XLogP3.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.68
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-[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate?
The IUPAC name of S-[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate (CID 58075905) is S-[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate.
What is the SMILES notation for S-[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate?
The canonical SMILES for S-[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate is CC(=O)SCC(Cc1cc(F)ccc1F)NC(=O)OC(C)(C)C.
What is the InChIKey of S-[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate?
The InChIKey is BBSDCQLWRDZXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO3S/c1-10(20)23-9-13(19-15(21)22-16(2,3)4)8-11-7-12(17)5-6-14(11)18/h5-7,13H,8-9H2,1-4H3,(H,19,21).
What are the key properties of S-[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate?
S-[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate has a molecular weight of 345.41 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate is sourced from PubChem (CID 58075905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).