2-[2-(2-methyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]sulfanylacetonitrile

C9H11N3O3S — CID 66060818

IUPAC2-[2-(2-methyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]sulfanylacetonitrile
SMILESCC1C(=O)NC(=O)CN1C(=O)CSCC#N
InChIInChI=1S/C9H11N3O3S/c1-6-9(15)11-7(13)4-12(6)8(14)5-16-3-2-10/h6H,3-5H2,1H3,(H,11,13,15)
InChIKeyABTONLARUDFQNR-UHFFFAOYSA-N
MW241.27 g/mol
LogP-0.88
Rot. Bonds3

About 2-[2-(2-methyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]sulfanylacetonitrile

2-[2-(2-methyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]sulfanylacetonitrile (PubChem CID 66060818) has the molecular formula C9H11N3O3S and a molecular weight of 241.27 g/mol. Its IUPAC name is 2-[2-(2-methyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[2-(2-methyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]sulfanylacetonitrile
PubChem CID66060818
Molecular FormulaC9H11N3O3S
Molecular Weight241.27 g/mol
Exact Mass241.05
IUPAC Name2-[2-(2-methyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]sulfanylacetonitrile
SMILESCC1C(=O)NC(=O)CN1C(=O)CSCC#N
InChIInChI=1S/C9H11N3O3S/c1-6-9(15)11-7(13)4-12(6)8(14)5-16-3-2-10/h6H,3-5H2,1H3,(H,11,13,15)
InChIKeyABTONLARUDFQNR-UHFFFAOYSA-N
XLogP-0.88
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-(2-methylsulfanylacetyl)piperazine-2,6-dione
CID 66063866
3-methyl-4-propanoylpiperazine-2,6-dione
CID 66061335
4-(2-tert-butylsulfanylacetyl)-3-methylpiperazine-2,6-dione
CID 66063693
4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methylpiperazine-2,6-dione
CID 66061341
4-[2-(4-bromophenyl)sulfanylacetyl]-3-methylpiperazine-2,6-dione
CID 66062330
2-(2-methyl-3,5-dioxopiperazine-1-carbonyl)-2-propylpentanenitrile
CID 66074464
4-[3-(2-hydroxyphenyl)propanoyl]-3-methylpiperazine-2,6-dione
CID 66061914
2-amino-N-[2-(2-methyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]acetamide
CID 66061602
4-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-3-methylpiperazine-2,6-dione
CID 79615830
1-[2-(2-methyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 66062486
4-[2-(1-methoxycyclobutyl)acetyl]-3-methylpiperazine-2,6-dione
CID 103557215
4-(2,2-difluoroacetyl)-3-methylpiperazine-2,6-dione
CID 103514063

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]sulfanylacetonitrile?
The IUPAC name of 2-[2-(2-methyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]sulfanylacetonitrile (CID 66060818) is 2-[2-(2-methyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]sulfanylacetonitrile.
What is the SMILES notation for 2-[2-(2-methyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]sulfanylacetonitrile?
The canonical SMILES for 2-[2-(2-methyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]sulfanylacetonitrile is CC1C(=O)NC(=O)CN1C(=O)CSCC#N.
What is the InChIKey of 2-[2-(2-methyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]sulfanylacetonitrile?
The InChIKey is ABTONLARUDFQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3S/c1-6-9(15)11-7(13)4-12(6)8(14)5-16-3-2-10/h6H,3-5H2,1H3,(H,11,13,15).
What are the key properties of 2-[2-(2-methyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]sulfanylacetonitrile?
2-[2-(2-methyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]sulfanylacetonitrile has a molecular weight of 241.27 g/mol, XLogP of -0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]sulfanylacetonitrile is sourced from PubChem (CID 66060818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).