1-[2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]-N-methylethanamine

C11H18N2O3S — CID 115082210

IUPAC1-[2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]-N-methylethanamine
SMILESCNC(C)c1coc(C2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C11H18N2O3S/c1-8(12-2)10-7-16-11(13-10)9-3-5-17(14,15)6-4-9/h7-9,12H,3-6H2,1-2H3
InChIKeyFJRPOUSYIMEDFY-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.25
Rot. Bonds3

About 1-[2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]-N-methylethanamine

1-[2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]-N-methylethanamine (PubChem CID 115082210) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 1-[2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]-N-methylethanamine
PubChem CID115082210
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name1-[2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]-N-methylethanamine
SMILESCNC(C)c1coc(C2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C11H18N2O3S/c1-8(12-2)10-7-16-11(13-10)9-3-5-17(14,15)6-4-9/h7-9,12H,3-6H2,1-2H3
InChIKeyFJRPOUSYIMEDFY-UHFFFAOYSA-N
XLogP1.25
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]-N-methylethanamine?
The IUPAC name of 1-[2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]-N-methylethanamine (CID 115082210) is 1-[2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]-N-methylethanamine.
What is the SMILES notation for 1-[2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]-N-methylethanamine?
The canonical SMILES for 1-[2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]-N-methylethanamine is CNC(C)c1coc(C2CCS(=O)(=O)CC2)n1.
What is the InChIKey of 1-[2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]-N-methylethanamine?
The InChIKey is FJRPOUSYIMEDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-8(12-2)10-7-16-11(13-10)9-3-5-17(14,15)6-4-9/h7-9,12H,3-6H2,1-2H3.
What are the key properties of 1-[2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]-N-methylethanamine?
1-[2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]-N-methylethanamine has a molecular weight of 258.34 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]-N-methylethanamine is sourced from PubChem (CID 115082210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).