ethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate

C9H17NO4S — CID 43581653

IUPACethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
SMILESCCOC(=O)CCN1CCS(=O)(=O)CC1
InChIInChI=1S/C9H17NO4S/c1-2-14-9(11)3-4-10-5-7-15(12,13)8-6-10/h2-8H2,1H3
InChIKeyZDTYKLRINDTLOM-UHFFFAOYSA-N
MW235.30 g/mol
LogP-0.33
Rot. Bonds4

About ethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate

ethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate (PubChem CID 43581653) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is ethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
PubChem CID43581653
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Nameethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
SMILESCCOC(=O)CCN1CCS(=O)(=O)CC1
InChIInChI=1S/C9H17NO4S/c1-2-14-9(11)3-4-10-5-7-15(12,13)8-6-10/h2-8H2,1H3
InChIKeyZDTYKLRINDTLOM-UHFFFAOYSA-N
XLogP-0.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The IUPAC name of ethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate (CID 43581653) is ethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate.
What is the SMILES notation for ethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The canonical SMILES for ethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate is CCOC(=O)CCN1CCS(=O)(=O)CC1.
What is the InChIKey of ethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The InChIKey is ZDTYKLRINDTLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-2-14-9(11)3-4-10-5-7-15(12,13)8-6-10/h2-8H2,1H3.
What are the key properties of ethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
ethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate has a molecular weight of 235.30 g/mol, XLogP of -0.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate is sourced from PubChem (CID 43581653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).