2,2,2-trifluoro-1-(1,4-thiazepan-4-yl)ethanone

C7H10F3NOS — CID 22562075

IUPAC2,2,2-trifluoro-1-(1,4-thiazepan-4-yl)ethanone
SMILESO=C(N1CCCSCC1)C(F)(F)F
InChIInChI=1S/C7H10F3NOS/c8-7(9,10)6(12)11-2-1-4-13-5-3-11/h1-5H2
InChIKeyJAYGHWIJEAUZER-UHFFFAOYSA-N
MW213.22 g/mol
LogP1.51
Rot. Bonds

About 2,2,2-trifluoro-1-(1,4-thiazepan-4-yl)ethanone

2,2,2-trifluoro-1-(1,4-thiazepan-4-yl)ethanone (PubChem CID 22562075) has the molecular formula C7H10F3NOS and a molecular weight of 213.22 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(1,4-thiazepan-4-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(1,4-thiazepan-4-yl)ethanone
PubChem CID22562075
Molecular FormulaC7H10F3NOS
Molecular Weight213.22 g/mol
Exact Mass213.04
IUPAC Name2,2,2-trifluoro-1-(1,4-thiazepan-4-yl)ethanone
SMILESO=C(N1CCCSCC1)C(F)(F)F
InChIInChI=1S/C7H10F3NOS/c8-7(9,10)6(12)11-2-1-4-13-5-3-11/h1-5H2
InChIKeyJAYGHWIJEAUZER-UHFFFAOYSA-N
XLogP1.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.22
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(1,4-thiazepan-4-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(1,4-thiazepan-4-yl)ethanone (CID 22562075) is 2,2,2-trifluoro-1-(1,4-thiazepan-4-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(1,4-thiazepan-4-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(1,4-thiazepan-4-yl)ethanone is O=C(N1CCCSCC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(1,4-thiazepan-4-yl)ethanone?
The InChIKey is JAYGHWIJEAUZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NOS/c8-7(9,10)6(12)11-2-1-4-13-5-3-11/h1-5H2.
What are the key properties of 2,2,2-trifluoro-1-(1,4-thiazepan-4-yl)ethanone?
2,2,2-trifluoro-1-(1,4-thiazepan-4-yl)ethanone has a molecular weight of 213.22 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(1,4-thiazepan-4-yl)ethanone is sourced from PubChem (CID 22562075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).