4-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3,3-dimethylpiperazin-2-one

C12H20N2O4S2 — CID 63362460

IUPAC4-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)CSC1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O4S2/c1-12(2)11(16)13-4-5-14(12)10(15)7-19-9-3-6-20(17,18)8-9/h9H,3-8H2,1-2H3,(H,13,16)
InChIKeyDGBWAVBNKMLNKR-UHFFFAOYSA-N
MW320.44 g/mol
LogP-0.36
Rot. Bonds3

About 4-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3,3-dimethylpiperazin-2-one

4-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3,3-dimethylpiperazin-2-one (PubChem CID 63362460) has the molecular formula C12H20N2O4S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 4-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3,3-dimethylpiperazin-2-one
PubChem CID63362460
Molecular FormulaC12H20N2O4S2
Molecular Weight320.44 g/mol
Exact Mass320.09
IUPAC Name4-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)CSC1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O4S2/c1-12(2)11(16)13-4-5-14(12)10(15)7-19-9-3-6-20(17,18)8-9/h9H,3-8H2,1-2H3,(H,13,16)
InChIKeyDGBWAVBNKMLNKR-UHFFFAOYSA-N
XLogP-0.36
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,1-dioxothiolan-3-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 60667109
4-[2-[(4S)-azepan-4-yl]acetyl]-3,3-dimethylpiperazin-2-one
CID 129490168
4-(2-cyclopent-2-en-1-ylacetyl)-3,3-dimethylpiperazin-2-one
CID 63362379
3,3-dimethyl-4-[2-(methylamino)acetyl]piperazin-2-one
CID 63606213
1-(azocan-1-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylethanone
CID 95572289
3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one
CID 63938495
4-[2-(cyclopentylamino)acetyl]-3,3-dimethylpiperazin-2-one
CID 63606898
1-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146746
4-[3-(ethylamino)propanoyl]-3,3-dimethylpiperazin-2-one
CID 63607222
3,3-dimethyl-4-(2-piperidin-4-yloxyacetyl)piperazin-2-one
CID 63875734
N-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethyl]acetamide
CID 63605846
4-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 42553533

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3,3-dimethylpiperazin-2-one (CID 63362460) is 4-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1C(=O)CSC1CCS(=O)(=O)C1.
What is the InChIKey of 4-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is DGBWAVBNKMLNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S2/c1-12(2)11(16)13-4-5-14(12)10(15)7-19-9-3-6-20(17,18)8-9/h9H,3-8H2,1-2H3,(H,13,16).
What are the key properties of 4-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3,3-dimethylpiperazin-2-one?
4-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 320.44 g/mol, XLogP of -0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 63362460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).