1-[3-(2-sulfanylethylsulfanyl)propanoyl]piperidin-4-one

C10H17NO2S2 — CID 24797019

IUPAC1-[3-(2-sulfanylethylsulfanyl)propanoyl]piperidin-4-one
SMILESO=C1CCN(C(=O)CCSCCS)CC1
InChIInChI=1S/C10H17NO2S2/c12-9-1-4-11(5-2-9)10(13)3-7-15-8-6-14/h14H,1-8H2
InChIKeyGZBAPMSJMQTRBJ-UHFFFAOYSA-N
MW247.38 g/mol
LogP1.23
Rot. Bonds5

About 1-[3-(2-sulfanylethylsulfanyl)propanoyl]piperidin-4-one

1-[3-(2-sulfanylethylsulfanyl)propanoyl]piperidin-4-one (PubChem CID 24797019) has the molecular formula C10H17NO2S2 and a molecular weight of 247.38 g/mol. Its IUPAC name is 1-[3-(2-sulfanylethylsulfanyl)propanoyl]piperidin-4-one.

Molecular Properties

Compound Name1-[3-(2-sulfanylethylsulfanyl)propanoyl]piperidin-4-one
PubChem CID24797019
Molecular FormulaC10H17NO2S2
Molecular Weight247.38 g/mol
Exact Mass247.07
IUPAC Name1-[3-(2-sulfanylethylsulfanyl)propanoyl]piperidin-4-one
SMILESO=C1CCN(C(=O)CCSCCS)CC1
InChIInChI=1S/C10H17NO2S2/c12-9-1-4-11(5-2-9)10(13)3-7-15-8-6-14/h14H,1-8H2
InChIKeyGZBAPMSJMQTRBJ-UHFFFAOYSA-N
XLogP1.23
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-(2-sulfanylethylsulfanyl)propanoyl]piperidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-sulfanylethylsulfanyl)propanoyl]piperidin-4-one?
The IUPAC name of 1-[3-(2-sulfanylethylsulfanyl)propanoyl]piperidin-4-one (CID 24797019) is 1-[3-(2-sulfanylethylsulfanyl)propanoyl]piperidin-4-one.
What is the SMILES notation for 1-[3-(2-sulfanylethylsulfanyl)propanoyl]piperidin-4-one?
The canonical SMILES for 1-[3-(2-sulfanylethylsulfanyl)propanoyl]piperidin-4-one is O=C1CCN(C(=O)CCSCCS)CC1.
What is the InChIKey of 1-[3-(2-sulfanylethylsulfanyl)propanoyl]piperidin-4-one?
The InChIKey is GZBAPMSJMQTRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S2/c12-9-1-4-11(5-2-9)10(13)3-7-15-8-6-14/h14H,1-8H2.
What are the key properties of 1-[3-(2-sulfanylethylsulfanyl)propanoyl]piperidin-4-one?
1-[3-(2-sulfanylethylsulfanyl)propanoyl]piperidin-4-one has a molecular weight of 247.38 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-sulfanylethylsulfanyl)propanoyl]piperidin-4-one is sourced from PubChem (CID 24797019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).