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

C8H15NO4S — CID 43581660

IUPACmethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
SMILESCOC(=O)CCN1CCS(=O)(=O)CC1
InChIInChI=1S/C8H15NO4S/c1-13-8(10)2-3-9-4-6-14(11,12)7-5-9/h2-7H2,1H3
InChIKeyVUFWIMAQGHLFTM-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.72
Rot. Bonds3

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

methyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate (PubChem CID 43581660) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is methyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
PubChem CID43581660
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Namemethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
SMILESCOC(=O)CCN1CCS(=O)(=O)CC1
InChIInChI=1S/C8H15NO4S/c1-13-8(10)2-3-9-4-6-14(11,12)7-5-9/h2-7H2,1H3
InChIKeyVUFWIMAQGHLFTM-UHFFFAOYSA-N
XLogP-0.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The IUPAC name of methyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate (CID 43581660) is methyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate.
What is the SMILES notation for methyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The canonical SMILES for methyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate is COC(=O)CCN1CCS(=O)(=O)CC1.
What is the InChIKey of methyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The InChIKey is VUFWIMAQGHLFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-13-8(10)2-3-9-4-6-14(11,12)7-5-9/h2-7H2,1H3.
What are the key properties of methyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
methyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate has a molecular weight of 221.28 g/mol, XLogP of -0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate is sourced from PubChem (CID 43581660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).