[1,1-dioxo-4-(trifluoromethyl)thiolan-3-yl]-(4-methylazepan-1-yl)methanone

C13H20F3NO3S — CID 126840779

IUPAC[1,1-dioxo-4-(trifluoromethyl)thiolan-3-yl]-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)C2CS(=O)(=O)CC2C(F)(F)F)CC1
InChIInChI=1S/C13H20F3NO3S/c1-9-3-2-5-17(6-4-9)12(18)10-7-21(19,20)8-11(10)13(14,15)16/h9-11H,2-8H2,1H3
InChIKeyBBKGWYIEWIJPKA-UHFFFAOYSA-N
MW327.37 g/mol
LogP1.86
Rot. Bonds1

About [1,1-dioxo-4-(trifluoromethyl)thiolan-3-yl]-(4-methylazepan-1-yl)methanone

[1,1-dioxo-4-(trifluoromethyl)thiolan-3-yl]-(4-methylazepan-1-yl)methanone (PubChem CID 126840779) has the molecular formula C13H20F3NO3S and a molecular weight of 327.37 g/mol. Its IUPAC name is [1,1-dioxo-4-(trifluoromethyl)thiolan-3-yl]-(4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name[1,1-dioxo-4-(trifluoromethyl)thiolan-3-yl]-(4-methylazepan-1-yl)methanone
PubChem CID126840779
Molecular FormulaC13H20F3NO3S
Molecular Weight327.37 g/mol
Exact Mass327.11
IUPAC Name[1,1-dioxo-4-(trifluoromethyl)thiolan-3-yl]-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)C2CS(=O)(=O)CC2C(F)(F)F)CC1
InChIInChI=1S/C13H20F3NO3S/c1-9-3-2-5-17(6-4-9)12(18)10-7-21(19,20)8-11(10)13(14,15)16/h9-11H,2-8H2,1H3
InChIKeyBBKGWYIEWIJPKA-UHFFFAOYSA-N
XLogP1.86
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1,1-dioxo-4-(trifluoromethyl)thiolan-3-yl]-(4-methylazepan-1-yl)methanone?
The IUPAC name of [1,1-dioxo-4-(trifluoromethyl)thiolan-3-yl]-(4-methylazepan-1-yl)methanone (CID 126840779) is [1,1-dioxo-4-(trifluoromethyl)thiolan-3-yl]-(4-methylazepan-1-yl)methanone.
What is the SMILES notation for [1,1-dioxo-4-(trifluoromethyl)thiolan-3-yl]-(4-methylazepan-1-yl)methanone?
The canonical SMILES for [1,1-dioxo-4-(trifluoromethyl)thiolan-3-yl]-(4-methylazepan-1-yl)methanone is CC1CCCN(C(=O)C2CS(=O)(=O)CC2C(F)(F)F)CC1.
What is the InChIKey of [1,1-dioxo-4-(trifluoromethyl)thiolan-3-yl]-(4-methylazepan-1-yl)methanone?
The InChIKey is BBKGWYIEWIJPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3S/c1-9-3-2-5-17(6-4-9)12(18)10-7-21(19,20)8-11(10)13(14,15)16/h9-11H,2-8H2,1H3.
What are the key properties of [1,1-dioxo-4-(trifluoromethyl)thiolan-3-yl]-(4-methylazepan-1-yl)methanone?
[1,1-dioxo-4-(trifluoromethyl)thiolan-3-yl]-(4-methylazepan-1-yl)methanone has a molecular weight of 327.37 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-dioxo-4-(trifluoromethyl)thiolan-3-yl]-(4-methylazepan-1-yl)methanone is sourced from PubChem (CID 126840779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).