5-[(3S)-dithiolan-3-yl]-1-[4-(2-fluoroethyl)piperazin-1-yl]pentan-1-one

C14H25FN2OS2 — CID 129357377

IUPAC5-[(3S)-dithiolan-3-yl]-1-[4-(2-fluoroethyl)piperazin-1-yl]pentan-1-one
SMILESO=C(CCCC[C@H]1CCSS1)N1CCN(CCF)CC1
InChIInChI=1S/C14H25FN2OS2/c15-6-7-16-8-10-17(11-9-16)14(18)4-2-1-3-13-5-12-19-20-13/h13H,1-12H2/t13-/m0/s1
InChIKeyQHAOYCRADOYCLK-ZDUSSCGKSA-N
MW320.50 g/mol
LogP2.81
Rot. Bonds7

About 5-[(3S)-dithiolan-3-yl]-1-[4-(2-fluoroethyl)piperazin-1-yl]pentan-1-one

5-[(3S)-dithiolan-3-yl]-1-[4-(2-fluoroethyl)piperazin-1-yl]pentan-1-one (PubChem CID 129357377) has the molecular formula C14H25FN2OS2 and a molecular weight of 320.50 g/mol. Its IUPAC name is 5-[(3S)-dithiolan-3-yl]-1-[4-(2-fluoroethyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-[(3S)-dithiolan-3-yl]-1-[4-(2-fluoroethyl)piperazin-1-yl]pentan-1-one
PubChem CID129357377
Molecular FormulaC14H25FN2OS2
Molecular Weight320.50 g/mol
Exact Mass320.14
IUPAC Name5-[(3S)-dithiolan-3-yl]-1-[4-(2-fluoroethyl)piperazin-1-yl]pentan-1-one
SMILESO=C(CCCC[C@H]1CCSS1)N1CCN(CCF)CC1
InChIInChI=1S/C14H25FN2OS2/c15-6-7-16-8-10-17(11-9-16)14(18)4-2-1-3-13-5-12-19-20-13/h13H,1-12H2/t13-/m0/s1
InChIKeyQHAOYCRADOYCLK-ZDUSSCGKSA-N
XLogP2.81
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-[(3S)-dithiolan-3-yl]-1-[4-(2-fluoroethyl)piperazin-1-yl]pentan-1-one?
The IUPAC name of 5-[(3S)-dithiolan-3-yl]-1-[4-(2-fluoroethyl)piperazin-1-yl]pentan-1-one (CID 129357377) is 5-[(3S)-dithiolan-3-yl]-1-[4-(2-fluoroethyl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 5-[(3S)-dithiolan-3-yl]-1-[4-(2-fluoroethyl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for 5-[(3S)-dithiolan-3-yl]-1-[4-(2-fluoroethyl)piperazin-1-yl]pentan-1-one is O=C(CCCC[C@H]1CCSS1)N1CCN(CCF)CC1.
What is the InChIKey of 5-[(3S)-dithiolan-3-yl]-1-[4-(2-fluoroethyl)piperazin-1-yl]pentan-1-one?
The InChIKey is QHAOYCRADOYCLK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H25FN2OS2/c15-6-7-16-8-10-17(11-9-16)14(18)4-2-1-3-13-5-12-19-20-13/h13H,1-12H2/t13-/m0/s1.
What are the key properties of 5-[(3S)-dithiolan-3-yl]-1-[4-(2-fluoroethyl)piperazin-1-yl]pentan-1-one?
5-[(3S)-dithiolan-3-yl]-1-[4-(2-fluoroethyl)piperazin-1-yl]pentan-1-one has a molecular weight of 320.50 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-dithiolan-3-yl]-1-[4-(2-fluoroethyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 129357377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).