3-(3-sulfanylpropyl)piperazin-2-one

C7H14N2OS — CID 88933467

IUPAC3-(3-sulfanylpropyl)piperazin-2-one
SMILESO=C1NCCNC1CCCS
InChIInChI=1S/C7H14N2OS/c10-7-6(2-1-5-11)8-3-4-9-7/h6,8,11H,1-5H2,(H,9,10)
InChIKeyVANLWSWLSJJAET-UHFFFAOYSA-N
MW174.27 g/mol
LogP-0.22
Rot. Bonds3

About 3-(3-sulfanylpropyl)piperazin-2-one

3-(3-sulfanylpropyl)piperazin-2-one (PubChem CID 88933467) has the molecular formula C7H14N2OS and a molecular weight of 174.27 g/mol. Its IUPAC name is 3-(3-sulfanylpropyl)piperazin-2-one.

Molecular Properties

Compound Name3-(3-sulfanylpropyl)piperazin-2-one
PubChem CID88933467
Molecular FormulaC7H14N2OS
Molecular Weight174.27 g/mol
Exact Mass174.08
IUPAC Name3-(3-sulfanylpropyl)piperazin-2-one
SMILESO=C1NCCNC1CCCS
InChIInChI=1S/C7H14N2OS/c10-7-6(2-1-5-11)8-3-4-9-7/h6,8,11H,1-5H2,(H,9,10)
InChIKeyVANLWSWLSJJAET-UHFFFAOYSA-N
XLogP-0.22
TPSA41.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.27
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-sulfanylpropyl)piperazin-2-one?
The IUPAC name of 3-(3-sulfanylpropyl)piperazin-2-one (CID 88933467) is 3-(3-sulfanylpropyl)piperazin-2-one.
What is the SMILES notation for 3-(3-sulfanylpropyl)piperazin-2-one?
The canonical SMILES for 3-(3-sulfanylpropyl)piperazin-2-one is O=C1NCCNC1CCCS.
What is the InChIKey of 3-(3-sulfanylpropyl)piperazin-2-one?
The InChIKey is VANLWSWLSJJAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2OS/c10-7-6(2-1-5-11)8-3-4-9-7/h6,8,11H,1-5H2,(H,9,10).
What are the key properties of 3-(3-sulfanylpropyl)piperazin-2-one?
3-(3-sulfanylpropyl)piperazin-2-one has a molecular weight of 174.27 g/mol, XLogP of -0.22, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-sulfanylpropyl)piperazin-2-one is sourced from PubChem (CID 88933467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).