6-(methylamino)-4-(thiolan-3-ylmethyl)-1,4-oxazepan-5-one

C11H20N2O2S — CID 22985266

IUPAC6-(methylamino)-4-(thiolan-3-ylmethyl)-1,4-oxazepan-5-one
SMILESCNC1COCCN(CC2CCSC2)C1=O
InChIInChI=1S/C11H20N2O2S/c1-12-10-7-15-4-3-13(11(10)14)6-9-2-5-16-8-9/h9-10,12H,2-8H2,1H3
InChIKeyLFHSQWHWBFCHOG-UHFFFAOYSA-N
MW244.36 g/mol
LogP0.19
Rot. Bonds3

About 6-(methylamino)-4-(thiolan-3-ylmethyl)-1,4-oxazepan-5-one

6-(methylamino)-4-(thiolan-3-ylmethyl)-1,4-oxazepan-5-one (PubChem CID 22985266) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 6-(methylamino)-4-(thiolan-3-ylmethyl)-1,4-oxazepan-5-one.

Molecular Properties

Compound Name6-(methylamino)-4-(thiolan-3-ylmethyl)-1,4-oxazepan-5-one
PubChem CID22985266
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Name6-(methylamino)-4-(thiolan-3-ylmethyl)-1,4-oxazepan-5-one
SMILESCNC1COCCN(CC2CCSC2)C1=O
InChIInChI=1S/C11H20N2O2S/c1-12-10-7-15-4-3-13(11(10)14)6-9-2-5-16-8-9/h9-10,12H,2-8H2,1H3
InChIKeyLFHSQWHWBFCHOG-UHFFFAOYSA-N
XLogP0.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(methylamino)-4-(thiolan-3-ylmethyl)-1,4-oxazepan-5-one?
The IUPAC name of 6-(methylamino)-4-(thiolan-3-ylmethyl)-1,4-oxazepan-5-one (CID 22985266) is 6-(methylamino)-4-(thiolan-3-ylmethyl)-1,4-oxazepan-5-one.
What is the SMILES notation for 6-(methylamino)-4-(thiolan-3-ylmethyl)-1,4-oxazepan-5-one?
The canonical SMILES for 6-(methylamino)-4-(thiolan-3-ylmethyl)-1,4-oxazepan-5-one is CNC1COCCN(CC2CCSC2)C1=O.
What is the InChIKey of 6-(methylamino)-4-(thiolan-3-ylmethyl)-1,4-oxazepan-5-one?
The InChIKey is LFHSQWHWBFCHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c1-12-10-7-15-4-3-13(11(10)14)6-9-2-5-16-8-9/h9-10,12H,2-8H2,1H3.
What are the key properties of 6-(methylamino)-4-(thiolan-3-ylmethyl)-1,4-oxazepan-5-one?
6-(methylamino)-4-(thiolan-3-ylmethyl)-1,4-oxazepan-5-one has a molecular weight of 244.36 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylamino)-4-(thiolan-3-ylmethyl)-1,4-oxazepan-5-one is sourced from PubChem (CID 22985266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).