tert-butyl (2S)-2-isothiocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate

C12H21NO3S — CID 178200102

IUPACtert-butyl (2S)-2-isothiocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCC(C)(C)OC[C@H](N=C=S)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3S/c1-11(2,3)15-7-9(13-8-17)10(14)16-12(4,5)6/h9H,7H2,1-6H3/t9-/m0/s1
InChIKeyOSRJUXULNLXCSJ-VIFPVBQESA-N
MW259.37 g/mol
LogP2.61
Rot. Bonds4

About tert-butyl (2S)-2-isothiocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate

tert-butyl (2S)-2-isothiocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 178200102) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-isothiocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-isothiocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID178200102
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Nametert-butyl (2S)-2-isothiocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCC(C)(C)OC[C@H](N=C=S)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3S/c1-11(2,3)15-7-9(13-8-17)10(14)16-12(4,5)6/h9H,7H2,1-6H3/t9-/m0/s1
InChIKeyOSRJUXULNLXCSJ-VIFPVBQESA-N
XLogP2.61
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-isothiocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of tert-butyl (2S)-2-isothiocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 178200102) is tert-butyl (2S)-2-isothiocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-isothiocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for tert-butyl (2S)-2-isothiocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate is CC(C)(C)OC[C@H](N=C=S)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-isothiocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is OSRJUXULNLXCSJ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21NO3S/c1-11(2,3)15-7-9(13-8-17)10(14)16-12(4,5)6/h9H,7H2,1-6H3/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-isothiocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate?
tert-butyl (2S)-2-isothiocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 259.37 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-isothiocyanato-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 178200102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).