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

C9H17NO3S — CID 59267857

IUPACethyl 2-(azetidin-1-ylsulfinyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)S(=O)N1CCC1
InChIInChI=1S/C9H17NO3S/c1-4-13-8(11)9(2,3)14(12)10-6-5-7-10/h4-7H2,1-3H3
InChIKeyZYCLRSDOFBNPEE-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.70
Rot. Bonds4

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

ethyl 2-(azetidin-1-ylsulfinyl)-2-methylpropanoate (PubChem CID 59267857) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is ethyl 2-(azetidin-1-ylsulfinyl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(azetidin-1-ylsulfinyl)-2-methylpropanoate
PubChem CID59267857
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Nameethyl 2-(azetidin-1-ylsulfinyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)S(=O)N1CCC1
InChIInChI=1S/C9H17NO3S/c1-4-13-8(11)9(2,3)14(12)10-6-5-7-10/h4-7H2,1-3H3
InChIKeyZYCLRSDOFBNPEE-UHFFFAOYSA-N
XLogP0.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(azetidin-1-ylsulfinyl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(azetidin-1-ylsulfinyl)-2-methylpropanoate (CID 59267857) is ethyl 2-(azetidin-1-ylsulfinyl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(azetidin-1-ylsulfinyl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(azetidin-1-ylsulfinyl)-2-methylpropanoate is CCOC(=O)C(C)(C)S(=O)N1CCC1.
What is the InChIKey of ethyl 2-(azetidin-1-ylsulfinyl)-2-methylpropanoate?
The InChIKey is ZYCLRSDOFBNPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-4-13-8(11)9(2,3)14(12)10-6-5-7-10/h4-7H2,1-3H3.
What are the key properties of ethyl 2-(azetidin-1-ylsulfinyl)-2-methylpropanoate?
ethyl 2-(azetidin-1-ylsulfinyl)-2-methylpropanoate has a molecular weight of 219.31 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(azetidin-1-ylsulfinyl)-2-methylpropanoate is sourced from PubChem (CID 59267857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).