1-methyl-4-(9-sulfanylnonyl)piperazine-2,5-dione

C14H26N2O2S — CID 105344647

IUPAC1-methyl-4-(9-sulfanylnonyl)piperazine-2,5-dione
SMILESCN1CC(=O)N(CCCCCCCCCS)CC1=O
InChIInChI=1S/C14H26N2O2S/c1-15-11-14(18)16(12-13(15)17)9-7-5-3-2-4-6-8-10-19/h19H,2-12H2,1H3
InChIKeyRLVFHEZEKQYYCX-UHFFFAOYSA-N
MW286.44 g/mol
LogP1.95
Rot. Bonds9

About 1-methyl-4-(9-sulfanylnonyl)piperazine-2,5-dione

1-methyl-4-(9-sulfanylnonyl)piperazine-2,5-dione (PubChem CID 105344647) has the molecular formula C14H26N2O2S and a molecular weight of 286.44 g/mol. Its IUPAC name is 1-methyl-4-(9-sulfanylnonyl)piperazine-2,5-dione.

Molecular Properties

Compound Name1-methyl-4-(9-sulfanylnonyl)piperazine-2,5-dione
PubChem CID105344647
Molecular FormulaC14H26N2O2S
Molecular Weight286.44 g/mol
Exact Mass286.17
IUPAC Name1-methyl-4-(9-sulfanylnonyl)piperazine-2,5-dione
SMILESCN1CC(=O)N(CCCCCCCCCS)CC1=O
InChIInChI=1S/C14H26N2O2S/c1-15-11-14(18)16(12-13(15)17)9-7-5-3-2-4-6-8-10-19/h19H,2-12H2,1H3
InChIKeyRLVFHEZEKQYYCX-UHFFFAOYSA-N
XLogP1.95
TPSA40.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-propyl-4-(9-sulfanylnonyl)piperazine-2,5-dione
CID 105344649
1-(5-hydroxypentyl)-4-methylpiperazine-2,5-dione
CID 115825071
1-(5-chloropentyl)-4-methylpiperazine-2,5-dione
CID 79937384
1-(5-bromopentyl)-4-methylpiperazine-2,5-dione
CID 79936793
1-(3-aminopropyl)-4-methylpiperazine-2,5-dione
CID 79937549
3-(4-methyl-2,5-dioxopiperazin-1-yl)propanamide
CID 79941482
3-(4-methyl-2,5-dioxopiperazin-1-yl)propanethioamide
CID 79937030
1,4,7-trimethyl-1,4,7-triazonane-2,5,8-trione
CID 71358039
3-(4-methyl-2,5-dioxopiperazin-1-yl)propanenitrile
CID 115825058
1,4-dibutylpiperazine-2,5-dione
CID 19902955
4-methyl-1-(9-sulfanylnonyl)pyrrolidin-2-one
CID 105344613
1-[4-(4-fluorophenyl)-4-oxobutyl]-4-methylpiperazine-2,5-dione
CID 79937414

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(9-sulfanylnonyl)piperazine-2,5-dione?
The IUPAC name of 1-methyl-4-(9-sulfanylnonyl)piperazine-2,5-dione (CID 105344647) is 1-methyl-4-(9-sulfanylnonyl)piperazine-2,5-dione.
What is the SMILES notation for 1-methyl-4-(9-sulfanylnonyl)piperazine-2,5-dione?
The canonical SMILES for 1-methyl-4-(9-sulfanylnonyl)piperazine-2,5-dione is CN1CC(=O)N(CCCCCCCCCS)CC1=O.
What is the InChIKey of 1-methyl-4-(9-sulfanylnonyl)piperazine-2,5-dione?
The InChIKey is RLVFHEZEKQYYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2S/c1-15-11-14(18)16(12-13(15)17)9-7-5-3-2-4-6-8-10-19/h19H,2-12H2,1H3.
What are the key properties of 1-methyl-4-(9-sulfanylnonyl)piperazine-2,5-dione?
1-methyl-4-(9-sulfanylnonyl)piperazine-2,5-dione has a molecular weight of 286.44 g/mol, XLogP of 1.95, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(9-sulfanylnonyl)piperazine-2,5-dione is sourced from PubChem (CID 105344647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).