1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one

C11H17N3O3S — CID 74247735

IUPAC1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one
SMILESO=C(CCCc1cn[nH]c1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C11H17N3O3S/c15-11(3-1-2-10-8-12-13-9-10)14-4-6-18(16,17)7-5-14/h8-9H,1-7H2,(H,12,13)
InChIKeyDOUSLAABPYPWEB-UHFFFAOYSA-N
MW271.34 g/mol
LogP-0.01
Rot. Bonds4

About 1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one

1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one (PubChem CID 74247735) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one
PubChem CID74247735
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one
SMILESO=C(CCCc1cn[nH]c1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C11H17N3O3S/c15-11(3-1-2-10-8-12-13-9-10)14-4-6-18(16,17)7-5-14/h8-9H,1-7H2,(H,12,13)
InChIKeyDOUSLAABPYPWEB-UHFFFAOYSA-N
XLogP-0.01
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one?
The IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one (CID 74247735) is 1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one.
What is the SMILES notation for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one?
The canonical SMILES for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one is O=C(CCCc1cn[nH]c1)N1CCS(=O)(=O)CC1.
What is the InChIKey of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one?
The InChIKey is DOUSLAABPYPWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c15-11(3-1-2-10-8-12-13-9-10)14-4-6-18(16,17)7-5-14/h8-9H,1-7H2,(H,12,13).
What are the key properties of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one?
1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one has a molecular weight of 271.34 g/mol, XLogP of -0.01, 4 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-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one is sourced from PubChem (CID 74247735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).