3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)butan-2-one

C9H17NO2S — CID 79395365

IUPAC3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)butan-2-one
SMILESCC(C)C(=O)CN1CCS(=O)CC1
InChIInChI=1S/C9H17NO2S/c1-8(2)9(11)7-10-3-5-13(12)6-4-10/h8H,3-7H2,1-2H3
InChIKeyYUHUINYZIOAFDG-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.28
Rot. Bonds3

About 3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)butan-2-one

3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)butan-2-one (PubChem CID 79395365) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)butan-2-one
PubChem CID79395365
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)butan-2-one
SMILESCC(C)C(=O)CN1CCS(=O)CC1
InChIInChI=1S/C9H17NO2S/c1-8(2)9(11)7-10-3-5-13(12)6-4-10/h8H,3-7H2,1-2H3
InChIKeyYUHUINYZIOAFDG-UHFFFAOYSA-N
XLogP0.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)butan-2-one?
The IUPAC name of 3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)butan-2-one (CID 79395365) is 3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)butan-2-one.
What is the SMILES notation for 3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)butan-2-one?
The canonical SMILES for 3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)butan-2-one is CC(C)C(=O)CN1CCS(=O)CC1.
What is the InChIKey of 3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)butan-2-one?
The InChIKey is YUHUINYZIOAFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-8(2)9(11)7-10-3-5-13(12)6-4-10/h8H,3-7H2,1-2H3.
What are the key properties of 3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)butan-2-one?
3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)butan-2-one has a molecular weight of 203.31 g/mol, XLogP of 0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-oxo-1,4-thiazinan-4-yl)butan-2-one is sourced from PubChem (CID 79395365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).