ethyl 3-ethylsulfanylpropanimidate

C7H15NOS — CID 86200561

IUPACethyl 3-ethylsulfanylpropanimidate
SMILES[H]/N=C(/CCSCC)OCC
InChIInChI=1S/C7H15NOS/c1-3-9-7(8)5-6-10-4-2/h8H,3-6H2,1-2H3/b8-7-
InChIKeyQLCIYIBLDXHJKY-FPLPWBNLSA-N
MW161.27 g/mol
LogP2.14
Rot. Bonds5

About ethyl 3-ethylsulfanylpropanimidate

ethyl 3-ethylsulfanylpropanimidate (PubChem CID 86200561) has the molecular formula C7H15NOS and a molecular weight of 161.27 g/mol. Its IUPAC name is ethyl 3-ethylsulfanylpropanimidate.

Molecular Properties

Compound Nameethyl 3-ethylsulfanylpropanimidate
PubChem CID86200561
Molecular FormulaC7H15NOS
Molecular Weight161.27 g/mol
Exact Mass161.09
IUPAC Nameethyl 3-ethylsulfanylpropanimidate
SMILES[H]/N=C(/CCSCC)OCC
InChIInChI=1S/C7H15NOS/c1-3-9-7(8)5-6-10-4-2/h8H,3-6H2,1-2H3/b8-7-
InChIKeyQLCIYIBLDXHJKY-FPLPWBNLSA-N
XLogP2.14
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-ethylsulfanylpropanimidate?
The IUPAC name of ethyl 3-ethylsulfanylpropanimidate (CID 86200561) is ethyl 3-ethylsulfanylpropanimidate.
What is the SMILES notation for ethyl 3-ethylsulfanylpropanimidate?
The canonical SMILES for ethyl 3-ethylsulfanylpropanimidate is [H]/N=C(/CCSCC)OCC.
What is the InChIKey of ethyl 3-ethylsulfanylpropanimidate?
The InChIKey is QLCIYIBLDXHJKY-FPLPWBNLSA-N. The full InChI is InChI=1S/C7H15NOS/c1-3-9-7(8)5-6-10-4-2/h8H,3-6H2,1-2H3/b8-7-.
What are the key properties of ethyl 3-ethylsulfanylpropanimidate?
ethyl 3-ethylsulfanylpropanimidate has a molecular weight of 161.27 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethylsulfanylpropanimidate is sourced from PubChem (CID 86200561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).