ethyl 2-isothiocyanato-2-methylpropanoate

C7H11NO2S — CID 526508

IUPACethyl 2-isothiocyanato-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)N=C=S
InChIInChI=1S/C7H11NO2S/c1-4-10-6(9)7(2,3)8-5-11/h4H2,1-3H3
InChIKeyYMAIQXMMMHWWHA-UHFFFAOYSA-N
MW173.24 g/mol
LogP1.43
Rot. Bonds3

About ethyl 2-isothiocyanato-2-methylpropanoate

ethyl 2-isothiocyanato-2-methylpropanoate (PubChem CID 526508) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is ethyl 2-isothiocyanato-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-isothiocyanato-2-methylpropanoate
PubChem CID526508
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Nameethyl 2-isothiocyanato-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)N=C=S
InChIInChI=1S/C7H11NO2S/c1-4-10-6(9)7(2,3)8-5-11/h4H2,1-3H3
InChIKeyYMAIQXMMMHWWHA-UHFFFAOYSA-N
XLogP1.43
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 51.43
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 ethyl 2-isothiocyanato-2-methylpropanoate?
The IUPAC name of ethyl 2-isothiocyanato-2-methylpropanoate (CID 526508) is ethyl 2-isothiocyanato-2-methylpropanoate.
What is the SMILES notation for ethyl 2-isothiocyanato-2-methylpropanoate?
The canonical SMILES for ethyl 2-isothiocyanato-2-methylpropanoate is CCOC(=O)C(C)(C)N=C=S.
What is the InChIKey of ethyl 2-isothiocyanato-2-methylpropanoate?
The InChIKey is YMAIQXMMMHWWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-4-10-6(9)7(2,3)8-5-11/h4H2,1-3H3.
What are the key properties of ethyl 2-isothiocyanato-2-methylpropanoate?
ethyl 2-isothiocyanato-2-methylpropanoate has a molecular weight of 173.24 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-isothiocyanato-2-methylpropanoate is sourced from PubChem (CID 526508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).