1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-5-[(3S)-dithiolan-3-yl]pentan-1-one

C16H28N2O3S3 — CID 96558211

IUPAC1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-5-[(3S)-dithiolan-3-yl]pentan-1-one
SMILESO=C(CCCC[C@H]1CCSS1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H28N2O3S3/c19-16(4-2-1-3-15-5-11-22-23-15)18-9-7-17(8-10-18)14-6-12-24(20,21)13-14/h14-15H,1-13H2/t14-,15-/m0/s1
InChIKeySCFJBOGBFPWPLA-GJZGRUSLSA-N
MW392.61 g/mol
LogP2.03
Rot. Bonds6

About 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-5-[(3S)-dithiolan-3-yl]pentan-1-one

1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-5-[(3S)-dithiolan-3-yl]pentan-1-one (PubChem CID 96558211) has the molecular formula C16H28N2O3S3 and a molecular weight of 392.61 g/mol. Its IUPAC name is 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-5-[(3S)-dithiolan-3-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-5-[(3S)-dithiolan-3-yl]pentan-1-one
PubChem CID96558211
Molecular FormulaC16H28N2O3S3
Molecular Weight392.61 g/mol
Exact Mass392.13
IUPAC Name1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-5-[(3S)-dithiolan-3-yl]pentan-1-one
SMILESO=C(CCCC[C@H]1CCSS1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H28N2O3S3/c19-16(4-2-1-3-15-5-11-22-23-15)18-9-7-17(8-10-18)14-6-12-24(20,21)13-14/h14-15H,1-13H2/t14-,15-/m0/s1
InChIKeySCFJBOGBFPWPLA-GJZGRUSLSA-N
XLogP2.03
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.61
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-5-[(3S)-dithiolan-3-yl]pentan-1-one?
The IUPAC name of 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-5-[(3S)-dithiolan-3-yl]pentan-1-one (CID 96558211) is 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-5-[(3S)-dithiolan-3-yl]pentan-1-one.
What is the SMILES notation for 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-5-[(3S)-dithiolan-3-yl]pentan-1-one?
The canonical SMILES for 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-5-[(3S)-dithiolan-3-yl]pentan-1-one is O=C(CCCC[C@H]1CCSS1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-5-[(3S)-dithiolan-3-yl]pentan-1-one?
The InChIKey is SCFJBOGBFPWPLA-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H28N2O3S3/c19-16(4-2-1-3-15-5-11-22-23-15)18-9-7-17(8-10-18)14-6-12-24(20,21)13-14/h14-15H,1-13H2/t14-,15-/m0/s1.
What are the key properties of 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-5-[(3S)-dithiolan-3-yl]pentan-1-one?
1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-5-[(3S)-dithiolan-3-yl]pentan-1-one has a molecular weight of 392.61 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-5-[(3S)-dithiolan-3-yl]pentan-1-one is sourced from PubChem (CID 96558211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).