3,3,3-trifluoro-1-(1,4-thiazepan-4-yl)propan-1-one

C8H12F3NOS — CID 126769742

IUPAC3,3,3-trifluoro-1-(1,4-thiazepan-4-yl)propan-1-one
SMILESO=C(CC(F)(F)F)N1CCCSCC1
InChIInChI=1S/C8H12F3NOS/c9-8(10,11)6-7(13)12-2-1-4-14-5-3-12/h1-6H2
InChIKeyCCBUPHMHWJETOZ-UHFFFAOYSA-N
MW227.25 g/mol
LogP1.90
Rot. Bonds1

About 3,3,3-trifluoro-1-(1,4-thiazepan-4-yl)propan-1-one

3,3,3-trifluoro-1-(1,4-thiazepan-4-yl)propan-1-one (PubChem CID 126769742) has the molecular formula C8H12F3NOS and a molecular weight of 227.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(1,4-thiazepan-4-yl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(1,4-thiazepan-4-yl)propan-1-one
PubChem CID126769742
Molecular FormulaC8H12F3NOS
Molecular Weight227.25 g/mol
Exact Mass227.06
IUPAC Name3,3,3-trifluoro-1-(1,4-thiazepan-4-yl)propan-1-one
SMILESO=C(CC(F)(F)F)N1CCCSCC1
InChIInChI=1S/C8H12F3NOS/c9-8(10,11)6-7(13)12-2-1-4-14-5-3-12/h1-6H2
InChIKeyCCBUPHMHWJETOZ-UHFFFAOYSA-N
XLogP1.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(Methylsulfanyl)-1-(1,4-thiazepan-4-yl)propan-1-one
CID 139026850
1-(1,2,5-Dithiazepan-5-yl)-3-(methylsulfanyl)propan-1-one
CID 145867086
2,2,2-Trifluoro-1-(1,4-thiazepan-4-yl)ethanone
CID 22562075
N-methyl-N-propan-2-yl-3-(trifluoromethylsulfanyl)propanamide
CID 130417386
4-Methyl-1,4-thiazepan-5-one
CID 59759862
N,N-diethyl-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetamide
CID 21235246
2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-N,N-dipropylacetamide
CID 21235247
1-(Azepan-1-yl)-2-(trifluoromethylsulfanyl)ethanone
CID 45815904
2-butylsulfanyl-N-methyl-N-(3,3,3-trifluoropropyl)propanamide
CID 86835616
2,2-Difluoro-1-(1,4-thiazepan-4-yl)ethanone
CID 103515722
2,2,3,3-Tetrafluoro-1-(1,4-thiazepan-4-yl)propan-1-one
CID 103732910
1-(1,1-Dioxo-1,4-thiazepan-4-yl)-2,2,3,3-tetrafluoropropan-1-one
CID 103733698

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(1,4-thiazepan-4-yl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-(1,4-thiazepan-4-yl)propan-1-one (CID 126769742) is 3,3,3-trifluoro-1-(1,4-thiazepan-4-yl)propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-(1,4-thiazepan-4-yl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-(1,4-thiazepan-4-yl)propan-1-one is O=C(CC(F)(F)F)N1CCCSCC1.
What is the InChIKey of 3,3,3-trifluoro-1-(1,4-thiazepan-4-yl)propan-1-one?
The InChIKey is CCBUPHMHWJETOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NOS/c9-8(10,11)6-7(13)12-2-1-4-14-5-3-12/h1-6H2.
What are the key properties of 3,3,3-trifluoro-1-(1,4-thiazepan-4-yl)propan-1-one?
3,3,3-trifluoro-1-(1,4-thiazepan-4-yl)propan-1-one has a molecular weight of 227.25 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(1,4-thiazepan-4-yl)propan-1-one is sourced from PubChem (CID 126769742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).