1-(1,1-dioxothian-3-yl)-3-methylpiperazin-2-one

C10H18N2O3S — CID 115101910

IUPAC1-(1,1-dioxothian-3-yl)-3-methylpiperazin-2-one
SMILESCC1NCCN(C2CCCS(=O)(=O)C2)C1=O
InChIInChI=1S/C10H18N2O3S/c1-8-10(13)12(5-4-11-8)9-3-2-6-16(14,15)7-9/h8-9,11H,2-7H2,1H3
InChIKeyAXKFKRGHWIXLEO-UHFFFAOYSA-N
MW246.33 g/mol
LogP-0.62
Rot. Bonds1

About 1-(1,1-dioxothian-3-yl)-3-methylpiperazin-2-one

1-(1,1-dioxothian-3-yl)-3-methylpiperazin-2-one (PubChem CID 115101910) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 1-(1,1-dioxothian-3-yl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name1-(1,1-dioxothian-3-yl)-3-methylpiperazin-2-one
PubChem CID115101910
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name1-(1,1-dioxothian-3-yl)-3-methylpiperazin-2-one
SMILESCC1NCCN(C2CCCS(=O)(=O)C2)C1=O
InChIInChI=1S/C10H18N2O3S/c1-8-10(13)12(5-4-11-8)9-3-2-6-16(14,15)7-9/h8-9,11H,2-7H2,1H3
InChIKeyAXKFKRGHWIXLEO-UHFFFAOYSA-N
XLogP-0.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclobutyl-3-methylpiperazin-2-one
CID 115101959
4-(1,1-dioxothian-3-yl)-6,6-dimethyl-1,4-diazepan-5-one
CID 115100525
1-(1,1-dioxothiolan-2-yl)-3-methylpiperazin-2-one
CID 115101917
1-(1,1-dioxothian-2-yl)-3-methylpiperazin-2-one
CID 115101924
3-methyl-1-(thian-4-yl)piperazin-2-one
CID 115101891
3-(1,1-dioxothian-4-yl)-5-methylimidazolidin-4-one
CID 83243464
1-(1,1-dioxothian-3-yl)piperazine-2,5-dione
CID 64956222
1-(1,1-dioxothian-3-yl)-3-ethylpiperazine-2,5-dione
CID 64971573
3-methyl-1-(oxolan-2-yl)piperazin-2-one
CID 115101916
1-(1,1-dioxothian-3-yl)-3-propylpiperazine-2,5-dione
CID 64971666
1-(1,1-dioxothian-4-yl)-3-methyl-1,4-diazepane-2,5-dione
CID 64960953
3-methyl-1-(thiolan-2-yl)piperazin-2-one
CID 115101918

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-3-yl)-3-methylpiperazin-2-one?
The IUPAC name of 1-(1,1-dioxothian-3-yl)-3-methylpiperazin-2-one (CID 115101910) is 1-(1,1-dioxothian-3-yl)-3-methylpiperazin-2-one.
What is the SMILES notation for 1-(1,1-dioxothian-3-yl)-3-methylpiperazin-2-one?
The canonical SMILES for 1-(1,1-dioxothian-3-yl)-3-methylpiperazin-2-one is CC1NCCN(C2CCCS(=O)(=O)C2)C1=O.
What is the InChIKey of 1-(1,1-dioxothian-3-yl)-3-methylpiperazin-2-one?
The InChIKey is AXKFKRGHWIXLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-8-10(13)12(5-4-11-8)9-3-2-6-16(14,15)7-9/h8-9,11H,2-7H2,1H3.
What are the key properties of 1-(1,1-dioxothian-3-yl)-3-methylpiperazin-2-one?
1-(1,1-dioxothian-3-yl)-3-methylpiperazin-2-one has a molecular weight of 246.33 g/mol, XLogP of -0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-3-yl)-3-methylpiperazin-2-one is sourced from PubChem (CID 115101910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).