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

C9H14N2O4S — CID 58283225

IUPACcyanomethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
SMILESN#CCOC(=O)CCN1CCS(=O)(=O)CC1
InChIInChI=1S/C9H14N2O4S/c10-2-6-15-9(12)1-3-11-4-7-16(13,14)8-5-11/h1,3-8H2
InChIKeyRGYKRFHOHONYPG-UHFFFAOYSA-N
MW246.29 g/mol
LogP-0.83
Rot. Bonds4

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

cyanomethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate (PubChem CID 58283225) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is cyanomethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate.

Molecular Properties

Compound Namecyanomethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
PubChem CID58283225
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Namecyanomethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
SMILESN#CCOC(=O)CCN1CCS(=O)(=O)CC1
InChIInChI=1S/C9H14N2O4S/c10-2-6-15-9(12)1-3-11-4-7-16(13,14)8-5-11/h1,3-8H2
InChIKeyRGYKRFHOHONYPG-UHFFFAOYSA-N
XLogP-0.83
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-0.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The IUPAC name of cyanomethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate (CID 58283225) is cyanomethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate.
What is the SMILES notation for cyanomethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The canonical SMILES for cyanomethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate is N#CCOC(=O)CCN1CCS(=O)(=O)CC1.
What is the InChIKey of cyanomethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The InChIKey is RGYKRFHOHONYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c10-2-6-15-9(12)1-3-11-4-7-16(13,14)8-5-11/h1,3-8H2.
What are the key properties of cyanomethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
cyanomethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate has a molecular weight of 246.29 g/mol, XLogP of -0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate is sourced from PubChem (CID 58283225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).