propyl 2-isothiocyanatoacetate

C6H9NO2S — CID 21292258

IUPACpropyl 2-isothiocyanatoacetate
SMILESCCCOC(=O)CN=C=S
InChIInChI=1S/C6H9NO2S/c1-2-3-9-6(8)4-7-5-10/h2-4H2,1H3
InChIKeyFRANJUNOFMIAAS-UHFFFAOYSA-N
MW159.21 g/mol
LogP1.04
Rot. Bonds4

About propyl 2-isothiocyanatoacetate

propyl 2-isothiocyanatoacetate (PubChem CID 21292258) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is propyl 2-isothiocyanatoacetate.

Molecular Properties

Compound Namepropyl 2-isothiocyanatoacetate
PubChem CID21292258
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Namepropyl 2-isothiocyanatoacetate
SMILESCCCOC(=O)CN=C=S
InChIInChI=1S/C6H9NO2S/c1-2-3-9-6(8)4-7-5-10/h2-4H2,1H3
InChIKeyFRANJUNOFMIAAS-UHFFFAOYSA-N
XLogP1.04
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 51.04
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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Related Compounds

Acetic acid, 2-isothiocyanato-, ethyl ester
CID 32202
Ethyl 2-isothiocyanatopropanoate
CID 142361
Butyl isocyanatoacetate
CID 86921
Methyl 2-isothiocyanatoacetate
CID 140795
Isothiocyanic acid, butoxycarbonylmethyl ester
CID 42766
Tert-butyl 2-isothiocyanatoacetate
CID 20243554
Acetic acid 2-isothiocyanatoethylester
CID 13552411
Ethyl 2-(methylideneamino)acetate
CID 12755258
Ethyl 2-(methylsulfanylmethylideneamino)acetate
CID 11116351
2-Isothiocyanatoethyl butanoate
CID 134988263
2-Isothiocyanatoethyl 2-methylpropanoate
CID 134988358
2-Isothiocyanatoethyl propanoate
CID 134988420

Frequently Asked Questions

What is the IUPAC name of propyl 2-isothiocyanatoacetate?
The IUPAC name of propyl 2-isothiocyanatoacetate (CID 21292258) is propyl 2-isothiocyanatoacetate.
What is the SMILES notation for propyl 2-isothiocyanatoacetate?
The canonical SMILES for propyl 2-isothiocyanatoacetate is CCCOC(=O)CN=C=S.
What is the InChIKey of propyl 2-isothiocyanatoacetate?
The InChIKey is FRANJUNOFMIAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-2-3-9-6(8)4-7-5-10/h2-4H2,1H3.
What are the key properties of propyl 2-isothiocyanatoacetate?
propyl 2-isothiocyanatoacetate has a molecular weight of 159.21 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-isothiocyanatoacetate is sourced from PubChem (CID 21292258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).