1,4-bis(cyclodecylsulfanyl)piperazine-2,5-dione

C24H42N2O2S2 — CID 154345603

IUPAC1,4-bis(cyclodecylsulfanyl)piperazine-2,5-dione
SMILESO=C1CN(SC2CCCCCCCCC2)C(=O)CN1SC1CCCCCCCCC1
InChIInChI=1S/C24H42N2O2S2/c27-23-20-26(30-22-17-13-9-5-2-6-10-14-18-22)24(28)19-25(23)29-21-15-11-7-3-1-4-8-12-16-21/h21-22H,1-20H2
InChIKeyKNDQFKSLASGQML-UHFFFAOYSA-N
MW454.75 g/mol
LogP6.74
Rot. Bonds4

About 1,4-bis(cyclodecylsulfanyl)piperazine-2,5-dione

1,4-bis(cyclodecylsulfanyl)piperazine-2,5-dione (PubChem CID 154345603) has the molecular formula C24H42N2O2S2 and a molecular weight of 454.75 g/mol. Its IUPAC name is 1,4-bis(cyclodecylsulfanyl)piperazine-2,5-dione.

Molecular Properties

Compound Name1,4-bis(cyclodecylsulfanyl)piperazine-2,5-dione
PubChem CID154345603
Molecular FormulaC24H42N2O2S2
Molecular Weight454.75 g/mol
Exact Mass454.27
IUPAC Name1,4-bis(cyclodecylsulfanyl)piperazine-2,5-dione
SMILESO=C1CN(SC2CCCCCCCCC2)C(=O)CN1SC1CCCCCCCCC1
InChIInChI=1S/C24H42N2O2S2/c27-23-20-26(30-22-17-13-9-5-2-6-10-14-18-22)24(28)19-25(23)29-21-15-11-7-3-1-4-8-12-16-21/h21-22H,1-20H2
InChIKeyKNDQFKSLASGQML-UHFFFAOYSA-N
XLogP6.74
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.75
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 88930002
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CID 154274108
cyclohexyl thiohypochlorite
CID 174496435
1-(3-cyclohexylsulfanylpropyl)pyrrolidine-2,5-dione
CID 21260196
2-cyclohexylsulfanyl-4-sulfanylisoindole-1,3-dione
CID 88930003
1-cyclooctylpyrrolidine-2,4-dione
CID 79516413
azane;1-cyclohexylpyrrolidin-2-one
CID 172723863
3-cyclohexyl-1-cyclopentylimidazolidine-2,4-dione
CID 60836782
4-(1-cyclohexylethyl)morpholine-2,6-dione
CID 63788190
3-cyclohexylsulfanyl-1-methylpyrrolidin-2-one
CID 71930985
2-cyclohexylsulfanyl-5,7,9-trimethyl-1,3,8-trimethylidene-3a,4,5,9,10,10a-hexahydropyrrolo[3,4-e]azonin-6-one
CID 167042082

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(cyclodecylsulfanyl)piperazine-2,5-dione?
The IUPAC name of 1,4-bis(cyclodecylsulfanyl)piperazine-2,5-dione (CID 154345603) is 1,4-bis(cyclodecylsulfanyl)piperazine-2,5-dione.
What is the SMILES notation for 1,4-bis(cyclodecylsulfanyl)piperazine-2,5-dione?
The canonical SMILES for 1,4-bis(cyclodecylsulfanyl)piperazine-2,5-dione is O=C1CN(SC2CCCCCCCCC2)C(=O)CN1SC1CCCCCCCCC1.
What is the InChIKey of 1,4-bis(cyclodecylsulfanyl)piperazine-2,5-dione?
The InChIKey is KNDQFKSLASGQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2O2S2/c27-23-20-26(30-22-17-13-9-5-2-6-10-14-18-22)24(28)19-25(23)29-21-15-11-7-3-1-4-8-12-16-21/h21-22H,1-20H2.
What are the key properties of 1,4-bis(cyclodecylsulfanyl)piperazine-2,5-dione?
1,4-bis(cyclodecylsulfanyl)piperazine-2,5-dione has a molecular weight of 454.75 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(cyclodecylsulfanyl)piperazine-2,5-dione is sourced from PubChem (CID 154345603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).