2-fluoro-2-methyl-1-(7-methyl-1,4-thiazepan-4-yl)propan-1-one

C10H18FNOS — CID 131187034

IUPAC2-fluoro-2-methyl-1-(7-methyl-1,4-thiazepan-4-yl)propan-1-one
SMILESCC1CCN(C(=O)C(C)(C)F)CCS1
InChIInChI=1S/C10H18FNOS/c1-8-4-5-12(6-7-14-8)9(13)10(2,3)11/h8H,4-7H2,1-3H3
InChIKeyCHLCECKABQCDFF-UHFFFAOYSA-N
MW219.32 g/mol
LogP2.09
Rot. Bonds1

About 2-fluoro-2-methyl-1-(7-methyl-1,4-thiazepan-4-yl)propan-1-one

2-fluoro-2-methyl-1-(7-methyl-1,4-thiazepan-4-yl)propan-1-one (PubChem CID 131187034) has the molecular formula C10H18FNOS and a molecular weight of 219.32 g/mol. Its IUPAC name is 2-fluoro-2-methyl-1-(7-methyl-1,4-thiazepan-4-yl)propan-1-one.

Molecular Properties

Compound Name2-fluoro-2-methyl-1-(7-methyl-1,4-thiazepan-4-yl)propan-1-one
PubChem CID131187034
Molecular FormulaC10H18FNOS
Molecular Weight219.32 g/mol
Exact Mass219.11
IUPAC Name2-fluoro-2-methyl-1-(7-methyl-1,4-thiazepan-4-yl)propan-1-one
SMILESCC1CCN(C(=O)C(C)(C)F)CCS1
InChIInChI=1S/C10H18FNOS/c1-8-4-5-12(6-7-14-8)9(13)10(2,3)11/h8H,4-7H2,1-3H3
InChIKeyCHLCECKABQCDFF-UHFFFAOYSA-N
XLogP2.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.32
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(Azepan-1-yl)-3-(methylsulfanyl)propan-1-one
CID 60634793
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
4-Methyl-1,4-thiazepan-5-one
CID 59759862
N-butyl-2-tert-butylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 78868727
2-butylsulfanyl-N-methyl-N-(3,3,3-trifluoropropyl)propanamide
CID 86835616
2,2,3,3-Tetrafluoro-1-(1,4-thiazepan-4-yl)propan-1-one
CID 103732910
1-(7,7-Dimethyl-1,4-thiazepan-4-yl)-2,2-difluoroethanone
CID 107300779
1-(7,7-Dimethyl-1,4-thiazepan-4-yl)-2,2,2-trifluoroethanone
CID 107300809
2,2,3,3,3-Pentafluoro-1-(1,4-thiazepan-4-yl)propan-1-one
CID 108095246
1-(7,7-Dimethyl-1,4-thiazepan-4-yl)-2,2,3,3-tetrafluoropropan-1-one
CID 113943288
1-(7,7-Dimethyl-1,4-thiazepan-4-yl)-2,2,3,3,3-pentafluoropropan-1-one
CID 114038275

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-methyl-1-(7-methyl-1,4-thiazepan-4-yl)propan-1-one?
The IUPAC name of 2-fluoro-2-methyl-1-(7-methyl-1,4-thiazepan-4-yl)propan-1-one (CID 131187034) is 2-fluoro-2-methyl-1-(7-methyl-1,4-thiazepan-4-yl)propan-1-one.
What is the SMILES notation for 2-fluoro-2-methyl-1-(7-methyl-1,4-thiazepan-4-yl)propan-1-one?
The canonical SMILES for 2-fluoro-2-methyl-1-(7-methyl-1,4-thiazepan-4-yl)propan-1-one is CC1CCN(C(=O)C(C)(C)F)CCS1.
What is the InChIKey of 2-fluoro-2-methyl-1-(7-methyl-1,4-thiazepan-4-yl)propan-1-one?
The InChIKey is CHLCECKABQCDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FNOS/c1-8-4-5-12(6-7-14-8)9(13)10(2,3)11/h8H,4-7H2,1-3H3.
What are the key properties of 2-fluoro-2-methyl-1-(7-methyl-1,4-thiazepan-4-yl)propan-1-one?
2-fluoro-2-methyl-1-(7-methyl-1,4-thiazepan-4-yl)propan-1-one has a molecular weight of 219.32 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-methyl-1-(7-methyl-1,4-thiazepan-4-yl)propan-1-one is sourced from PubChem (CID 131187034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).