5-(dithiolan-3-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-one

C15H25F3N2OS2 — CID 78870078

IUPAC5-(dithiolan-3-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-one
SMILESO=C(CCCCC1CCSS1)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C15H25F3N2OS2/c16-15(17,18)12-19-7-3-8-20(10-9-19)14(21)5-2-1-4-13-6-11-22-23-13/h13H,1-12H2
InChIKeyKBACEMXAEVBWEJ-UHFFFAOYSA-N
MW370.51 g/mol
LogP3.80
Rot. Bonds6

About 5-(dithiolan-3-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-one

5-(dithiolan-3-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-one (PubChem CID 78870078) has the molecular formula C15H25F3N2OS2 and a molecular weight of 370.51 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-one
PubChem CID78870078
Molecular FormulaC15H25F3N2OS2
Molecular Weight370.51 g/mol
Exact Mass370.14
IUPAC Name5-(dithiolan-3-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-one
SMILESO=C(CCCCC1CCSS1)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C15H25F3N2OS2/c16-15(17,18)12-19-7-3-8-20(10-9-19)14(21)5-2-1-4-13-6-11-22-23-13/h13H,1-12H2
InChIKeyKBACEMXAEVBWEJ-UHFFFAOYSA-N
XLogP3.80
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.51
LogP ≤ 53.80
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-(dithiolan-3-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-one?
The IUPAC name of 5-(dithiolan-3-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-one (CID 78870078) is 5-(dithiolan-3-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-one.
What is the SMILES notation for 5-(dithiolan-3-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-one?
The canonical SMILES for 5-(dithiolan-3-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-one is O=C(CCCCC1CCSS1)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of 5-(dithiolan-3-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-one?
The InChIKey is KBACEMXAEVBWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N2OS2/c16-15(17,18)12-19-7-3-8-20(10-9-19)14(21)5-2-1-4-13-6-11-22-23-13/h13H,1-12H2.
What are the key properties of 5-(dithiolan-3-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-one?
5-(dithiolan-3-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-one has a molecular weight of 370.51 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-one is sourced from PubChem (CID 78870078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).