1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,2-trifluoroethanone

C9H14F3NOS — CID 107300809

IUPAC1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,2-trifluoroethanone
SMILESCC1(C)CCN(C(=O)C(F)(F)F)CCS1
InChIInChI=1S/C9H14F3NOS/c1-8(2)3-4-13(5-6-15-8)7(14)9(10,11)12/h3-6H2,1-2H3
InChIKeyBQINHKQLBHHPPG-UHFFFAOYSA-N
MW241.28 g/mol
LogP2.29
Rot. Bonds

About 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,2-trifluoroethanone

1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,2-trifluoroethanone (PubChem CID 107300809) has the molecular formula C9H14F3NOS and a molecular weight of 241.28 g/mol. Its IUPAC name is 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,2-trifluoroethanone
PubChem CID107300809
Molecular FormulaC9H14F3NOS
Molecular Weight241.28 g/mol
Exact Mass241.07
IUPAC Name1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,2-trifluoroethanone
SMILESCC1(C)CCN(C(=O)C(F)(F)F)CCS1
InChIInChI=1S/C9H14F3NOS/c1-8(2)3-4-13(5-6-15-8)7(14)9(10,11)12/h3-6H2,1-2H3
InChIKeyBQINHKQLBHHPPG-UHFFFAOYSA-N
XLogP2.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,2-Trifluoro-1-(1,4-thiazepan-4-yl)ethanone
CID 22562075
N-[2-methyl-2-(methylsulfanylmethyl)butyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 162564441
N-butyl-2-tert-butylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 78868727
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-(7,7-Dimethyl-1,4-thiazepan-4-yl)-2,2-difluoroethanone
CID 107300779
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
3,3,3-Trifluoro-1-(1,4-thiazepan-4-yl)propan-1-one
CID 126769742
3,3-Difluoro-1-(1,4-thiazepan-4-yl)butan-1-one
CID 126789224
2,2-Difluoro-1-(5-methyl-1,4-thiazepan-4-yl)ethanone
CID 127012101

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,2-trifluoroethanone (CID 107300809) is 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,2-trifluoroethanone is CC1(C)CCN(C(=O)C(F)(F)F)CCS1.
What is the InChIKey of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,2-trifluoroethanone?
The InChIKey is BQINHKQLBHHPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NOS/c1-8(2)3-4-13(5-6-15-8)7(14)9(10,11)12/h3-6H2,1-2H3.
What are the key properties of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,2-trifluoroethanone?
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,2-trifluoroethanone has a molecular weight of 241.28 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 107300809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).