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

C11H23NO3S — CID 143964741

IUPACethane;ethyl 2-(azetidin-1-ylsulfinyl)-2-methylpropanoate
SMILESCC.CCOC(=O)C(C)(C)S(=O)N1CCC1
InChIInChI=1S/C9H17NO3S.C2H6/c1-4-13-8(11)9(2,3)14(12)10-6-5-7-10;1-2/h4-7H2,1-3H3;1-2H3
InChIKeyBYTBWOPRZBPWQD-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.72
Rot. Bonds4

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

ethane;ethyl 2-(azetidin-1-ylsulfinyl)-2-methylpropanoate (PubChem CID 143964741) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is ethane;ethyl 2-(azetidin-1-ylsulfinyl)-2-methylpropanoate.

Molecular Properties

Compound Nameethane;ethyl 2-(azetidin-1-ylsulfinyl)-2-methylpropanoate
PubChem CID143964741
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Nameethane;ethyl 2-(azetidin-1-ylsulfinyl)-2-methylpropanoate
SMILESCC.CCOC(=O)C(C)(C)S(=O)N1CCC1
InChIInChI=1S/C9H17NO3S.C2H6/c1-4-13-8(11)9(2,3)14(12)10-6-5-7-10;1-2/h4-7H2,1-3H3;1-2H3
InChIKeyBYTBWOPRZBPWQD-UHFFFAOYSA-N
XLogP1.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-(azetidin-1-ylsulfinyl)-2-methylpropanoate?
The IUPAC name of ethane;ethyl 2-(azetidin-1-ylsulfinyl)-2-methylpropanoate (CID 143964741) is ethane;ethyl 2-(azetidin-1-ylsulfinyl)-2-methylpropanoate.
What is the SMILES notation for ethane;ethyl 2-(azetidin-1-ylsulfinyl)-2-methylpropanoate?
The canonical SMILES for ethane;ethyl 2-(azetidin-1-ylsulfinyl)-2-methylpropanoate is CC.CCOC(=O)C(C)(C)S(=O)N1CCC1.
What is the InChIKey of ethane;ethyl 2-(azetidin-1-ylsulfinyl)-2-methylpropanoate?
The InChIKey is BYTBWOPRZBPWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S.C2H6/c1-4-13-8(11)9(2,3)14(12)10-6-5-7-10;1-2/h4-7H2,1-3H3;1-2H3.
What are the key properties of ethane;ethyl 2-(azetidin-1-ylsulfinyl)-2-methylpropanoate?
ethane;ethyl 2-(azetidin-1-ylsulfinyl)-2-methylpropanoate has a molecular weight of 249.38 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-(azetidin-1-ylsulfinyl)-2-methylpropanoate is sourced from PubChem (CID 143964741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).