ethyl 3-isothiocyanatobutanoate

C7H11NO2S — CID 559293

IUPACethyl 3-isothiocyanatobutanoate
SMILESCCOC(=O)CC(C)N=C=S
InChIInChI=1S/C7H11NO2S/c1-3-10-7(9)4-6(2)8-5-11/h6H,3-4H2,1-2H3
InChIKeyBJPWLYQGLIRJLZ-UHFFFAOYSA-N
MW173.24 g/mol
LogP1.43
Rot. Bonds4

About ethyl 3-isothiocyanatobutanoate

ethyl 3-isothiocyanatobutanoate (PubChem CID 559293) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is ethyl 3-isothiocyanatobutanoate.

Molecular Properties

Compound Nameethyl 3-isothiocyanatobutanoate
PubChem CID559293
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Nameethyl 3-isothiocyanatobutanoate
SMILESCCOC(=O)CC(C)N=C=S
InChIInChI=1S/C7H11NO2S/c1-3-10-7(9)4-6(2)8-5-11/h6H,3-4H2,1-2H3
InChIKeyBJPWLYQGLIRJLZ-UHFFFAOYSA-N
XLogP1.43
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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 3-isothiocyanatobutanoate?
The IUPAC name of ethyl 3-isothiocyanatobutanoate (CID 559293) is ethyl 3-isothiocyanatobutanoate.
What is the SMILES notation for ethyl 3-isothiocyanatobutanoate?
The canonical SMILES for ethyl 3-isothiocyanatobutanoate is CCOC(=O)CC(C)N=C=S.
What is the InChIKey of ethyl 3-isothiocyanatobutanoate?
The InChIKey is BJPWLYQGLIRJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-3-10-7(9)4-6(2)8-5-11/h6H,3-4H2,1-2H3.
What are the key properties of ethyl 3-isothiocyanatobutanoate?
ethyl 3-isothiocyanatobutanoate has a molecular weight of 173.24 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-isothiocyanatobutanoate is sourced from PubChem (CID 559293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).