ethyl thietane-3-carboximidate

C6H11NOS — CID 84649051

IUPACethyl thietane-3-carboximidate
SMILES[H]/N=C(\OCC)C1CSC1
InChIInChI=1S/C6H11NOS/c1-2-8-6(7)5-3-9-4-5/h5,7H,2-4H2,1H3/b7-6-
InChIKeyACYKEVIGNCLJID-SREVYHEPSA-N
MW145.23 g/mol
LogP1.36
Rot. Bonds2

About ethyl thietane-3-carboximidate

ethyl thietane-3-carboximidate (PubChem CID 84649051) has the molecular formula C6H11NOS and a molecular weight of 145.23 g/mol. Its IUPAC name is ethyl thietane-3-carboximidate.

Molecular Properties

Compound Nameethyl thietane-3-carboximidate
PubChem CID84649051
Molecular FormulaC6H11NOS
Molecular Weight145.23 g/mol
Exact Mass145.06
IUPAC Nameethyl thietane-3-carboximidate
SMILES[H]/N=C(\OCC)C1CSC1
InChIInChI=1S/C6H11NOS/c1-2-8-6(7)5-3-9-4-5/h5,7H,2-4H2,1H3/b7-6-
InChIKeyACYKEVIGNCLJID-SREVYHEPSA-N
XLogP1.36
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.23
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl thietane-3-carboximidate?
The IUPAC name of ethyl thietane-3-carboximidate (CID 84649051) is ethyl thietane-3-carboximidate.
What is the SMILES notation for ethyl thietane-3-carboximidate?
The canonical SMILES for ethyl thietane-3-carboximidate is [H]/N=C(\OCC)C1CSC1.
What is the InChIKey of ethyl thietane-3-carboximidate?
The InChIKey is ACYKEVIGNCLJID-SREVYHEPSA-N. The full InChI is InChI=1S/C6H11NOS/c1-2-8-6(7)5-3-9-4-5/h5,7H,2-4H2,1H3/b7-6-.
What are the key properties of ethyl thietane-3-carboximidate?
ethyl thietane-3-carboximidate has a molecular weight of 145.23 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl thietane-3-carboximidate is sourced from PubChem (CID 84649051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).