2-(1,3-benzodioxol-4-yl)-3-(2-methylpropyl)-1,3-thiazinan-4-one

C15H19NO3S — CID 5192207

IUPAC2-(1,3-benzodioxol-4-yl)-3-(2-methylpropyl)-1,3-thiazinan-4-one
SMILESCC(C)CN1C(=O)CCSC1c1cccc2c1OCO2
InChIInChI=1S/C15H19NO3S/c1-10(2)8-16-13(17)6-7-20-15(16)11-4-3-5-12-14(11)19-9-18-12/h3-5,10,15H,6-9H2,1-2H3
InChIKeyWZKVHWBLEYLNED-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.04
Rot. Bonds3

About 2-(1,3-benzodioxol-4-yl)-3-(2-methylpropyl)-1,3-thiazinan-4-one

2-(1,3-benzodioxol-4-yl)-3-(2-methylpropyl)-1,3-thiazinan-4-one (PubChem CID 5192207) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-4-yl)-3-(2-methylpropyl)-1,3-thiazinan-4-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-4-yl)-3-(2-methylpropyl)-1,3-thiazinan-4-one
PubChem CID5192207
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-(1,3-benzodioxol-4-yl)-3-(2-methylpropyl)-1,3-thiazinan-4-one
SMILESCC(C)CN1C(=O)CCSC1c1cccc2c1OCO2
InChIInChI=1S/C15H19NO3S/c1-10(2)8-16-13(17)6-7-20-15(16)11-4-3-5-12-14(11)19-9-18-12/h3-5,10,15H,6-9H2,1-2H3
InChIKeyWZKVHWBLEYLNED-UHFFFAOYSA-N
XLogP3.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-4-yl)-3-(2-methylpropyl)-1,3-thiazinan-4-one?
The IUPAC name of 2-(1,3-benzodioxol-4-yl)-3-(2-methylpropyl)-1,3-thiazinan-4-one (CID 5192207) is 2-(1,3-benzodioxol-4-yl)-3-(2-methylpropyl)-1,3-thiazinan-4-one.
What is the SMILES notation for 2-(1,3-benzodioxol-4-yl)-3-(2-methylpropyl)-1,3-thiazinan-4-one?
The canonical SMILES for 2-(1,3-benzodioxol-4-yl)-3-(2-methylpropyl)-1,3-thiazinan-4-one is CC(C)CN1C(=O)CCSC1c1cccc2c1OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-4-yl)-3-(2-methylpropyl)-1,3-thiazinan-4-one?
The InChIKey is WZKVHWBLEYLNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-10(2)8-16-13(17)6-7-20-15(16)11-4-3-5-12-14(11)19-9-18-12/h3-5,10,15H,6-9H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-4-yl)-3-(2-methylpropyl)-1,3-thiazinan-4-one?
2-(1,3-benzodioxol-4-yl)-3-(2-methylpropyl)-1,3-thiazinan-4-one has a molecular weight of 293.39 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-4-yl)-3-(2-methylpropyl)-1,3-thiazinan-4-one is sourced from PubChem (CID 5192207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).