methyl (2S)-2-isothiocyanato-3-phenylpropanoate

C11H11NO2S — CID 7016580

IUPACmethyl (2S)-2-isothiocyanato-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N=C=S
InChIInChI=1S/C11H11NO2S/c1-14-11(13)10(12-8-15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3/t10-/m0/s1
InChIKeyXIAZBEQOUOVUEY-JTQLQIEISA-N
MW221.28 g/mol
LogP1.87
Rot. Bonds4

About methyl (2S)-2-isothiocyanato-3-phenylpropanoate

methyl (2S)-2-isothiocyanato-3-phenylpropanoate (PubChem CID 7016580) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is methyl (2S)-2-isothiocyanato-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-isothiocyanato-3-phenylpropanoate
PubChem CID7016580
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Namemethyl (2S)-2-isothiocyanato-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N=C=S
InChIInChI=1S/C11H11NO2S/c1-14-11(13)10(12-8-15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3/t10-/m0/s1
InChIKeyXIAZBEQOUOVUEY-JTQLQIEISA-N
XLogP1.87
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (2S)-2-isothiocyanato-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-isothiocyanato-3-phenylpropanoate (CID 7016580) is methyl (2S)-2-isothiocyanato-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-isothiocyanato-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-isothiocyanato-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)N=C=S.
What is the InChIKey of methyl (2S)-2-isothiocyanato-3-phenylpropanoate?
The InChIKey is XIAZBEQOUOVUEY-JTQLQIEISA-N. The full InChI is InChI=1S/C11H11NO2S/c1-14-11(13)10(12-8-15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-isothiocyanato-3-phenylpropanoate?
methyl (2S)-2-isothiocyanato-3-phenylpropanoate has a molecular weight of 221.28 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-isothiocyanato-3-phenylpropanoate is sourced from PubChem (CID 7016580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).