1-(1,1-dioxo-1,4-thiazinan-3-yl)-4-methylidenehexan-2-one

C11H19NO3S — CID 116595616

IUPAC1-(1,1-dioxo-1,4-thiazinan-3-yl)-4-methylidenehexan-2-one
SMILESC=C(CC)CC(=O)CC1CS(=O)(=O)CCN1
InChIInChI=1S/C11H19NO3S/c1-3-9(2)6-11(13)7-10-8-16(14,15)5-4-12-10/h10,12H,2-8H2,1H3
InChIKeyNBMKMMXCGFCKSO-UHFFFAOYSA-N
MW245.34 g/mol
LogP0.69
Rot. Bonds5

About 1-(1,1-dioxo-1,4-thiazinan-3-yl)-4-methylidenehexan-2-one

1-(1,1-dioxo-1,4-thiazinan-3-yl)-4-methylidenehexan-2-one (PubChem CID 116595616) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,4-thiazinan-3-yl)-4-methylidenehexan-2-one.

Molecular Properties

Compound Name1-(1,1-dioxo-1,4-thiazinan-3-yl)-4-methylidenehexan-2-one
PubChem CID116595616
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name1-(1,1-dioxo-1,4-thiazinan-3-yl)-4-methylidenehexan-2-one
SMILESC=C(CC)CC(=O)CC1CS(=O)(=O)CCN1
InChIInChI=1S/C11H19NO3S/c1-3-9(2)6-11(13)7-10-8-16(14,15)5-4-12-10/h10,12H,2-8H2,1H3
InChIKeyNBMKMMXCGFCKSO-UHFFFAOYSA-N
XLogP0.69
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-3-yl)-4-methylidenehexan-2-one?
The IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-3-yl)-4-methylidenehexan-2-one (CID 116595616) is 1-(1,1-dioxo-1,4-thiazinan-3-yl)-4-methylidenehexan-2-one.
What is the SMILES notation for 1-(1,1-dioxo-1,4-thiazinan-3-yl)-4-methylidenehexan-2-one?
The canonical SMILES for 1-(1,1-dioxo-1,4-thiazinan-3-yl)-4-methylidenehexan-2-one is C=C(CC)CC(=O)CC1CS(=O)(=O)CCN1.
What is the InChIKey of 1-(1,1-dioxo-1,4-thiazinan-3-yl)-4-methylidenehexan-2-one?
The InChIKey is NBMKMMXCGFCKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-3-9(2)6-11(13)7-10-8-16(14,15)5-4-12-10/h10,12H,2-8H2,1H3.
What are the key properties of 1-(1,1-dioxo-1,4-thiazinan-3-yl)-4-methylidenehexan-2-one?
1-(1,1-dioxo-1,4-thiazinan-3-yl)-4-methylidenehexan-2-one has a molecular weight of 245.34 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,4-thiazinan-3-yl)-4-methylidenehexan-2-one is sourced from PubChem (CID 116595616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).