ethyl 2-(azetidin-1-ylsulfanyl)-2-methylpropanoate

C9H17NO2S — CID 143803346

IUPACethyl 2-(azetidin-1-ylsulfanyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)SN1CCC1
InChIInChI=1S/C9H17NO2S/c1-4-12-8(11)9(2,3)13-10-6-5-7-10/h4-7H2,1-3H3
InChIKeyKENYZXHKTQZWPZ-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.68
Rot. Bonds4

About ethyl 2-(azetidin-1-ylsulfanyl)-2-methylpropanoate

ethyl 2-(azetidin-1-ylsulfanyl)-2-methylpropanoate (PubChem CID 143803346) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is ethyl 2-(azetidin-1-ylsulfanyl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(azetidin-1-ylsulfanyl)-2-methylpropanoate
PubChem CID143803346
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Nameethyl 2-(azetidin-1-ylsulfanyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)SN1CCC1
InChIInChI=1S/C9H17NO2S/c1-4-12-8(11)9(2,3)13-10-6-5-7-10/h4-7H2,1-3H3
InChIKeyKENYZXHKTQZWPZ-UHFFFAOYSA-N
XLogP1.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(azetidin-1-ylsulfanyl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(azetidin-1-ylsulfanyl)-2-methylpropanoate (CID 143803346) is ethyl 2-(azetidin-1-ylsulfanyl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(azetidin-1-ylsulfanyl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(azetidin-1-ylsulfanyl)-2-methylpropanoate is CCOC(=O)C(C)(C)SN1CCC1.
What is the InChIKey of ethyl 2-(azetidin-1-ylsulfanyl)-2-methylpropanoate?
The InChIKey is KENYZXHKTQZWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-4-12-8(11)9(2,3)13-10-6-5-7-10/h4-7H2,1-3H3.
What are the key properties of ethyl 2-(azetidin-1-ylsulfanyl)-2-methylpropanoate?
ethyl 2-(azetidin-1-ylsulfanyl)-2-methylpropanoate has a molecular weight of 203.31 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(azetidin-1-ylsulfanyl)-2-methylpropanoate is sourced from PubChem (CID 143803346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).