tert-butyl 3-isothiocyanatopropanoate

C8H13NO2S — CID 2757291

IUPACtert-butyl 3-isothiocyanatopropanoate
SMILESCC(C)(C)OC(=O)CCN=C=S
InChIInChI=1S/C8H13NO2S/c1-8(2,3)11-7(10)4-5-9-6-12/h4-5H2,1-3H3
InChIKeyHEWUEFIMRQQSSL-UHFFFAOYSA-N
MW187.26 g/mol
LogP1.82
Rot. Bonds3

About tert-butyl 3-isothiocyanatopropanoate

tert-butyl 3-isothiocyanatopropanoate (PubChem CID 2757291) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is tert-butyl 3-isothiocyanatopropanoate.

Molecular Properties

Compound Nametert-butyl 3-isothiocyanatopropanoate
PubChem CID2757291
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Nametert-butyl 3-isothiocyanatopropanoate
SMILESCC(C)(C)OC(=O)CCN=C=S
InChIInChI=1S/C8H13NO2S/c1-8(2,3)11-7(10)4-5-9-6-12/h4-5H2,1-3H3
InChIKeyHEWUEFIMRQQSSL-UHFFFAOYSA-N
XLogP1.82
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 51.82
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 tert-butyl 3-isothiocyanatopropanoate?
The IUPAC name of tert-butyl 3-isothiocyanatopropanoate (CID 2757291) is tert-butyl 3-isothiocyanatopropanoate.
What is the SMILES notation for tert-butyl 3-isothiocyanatopropanoate?
The canonical SMILES for tert-butyl 3-isothiocyanatopropanoate is CC(C)(C)OC(=O)CCN=C=S.
What is the InChIKey of tert-butyl 3-isothiocyanatopropanoate?
The InChIKey is HEWUEFIMRQQSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-8(2,3)11-7(10)4-5-9-6-12/h4-5H2,1-3H3.
What are the key properties of tert-butyl 3-isothiocyanatopropanoate?
tert-butyl 3-isothiocyanatopropanoate has a molecular weight of 187.26 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-isothiocyanatopropanoate is sourced from PubChem (CID 2757291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).