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

C7H11F2NOS — CID 103515722

IUPAC2,2-difluoro-1-(1,4-thiazepan-4-yl)ethanone
SMILESO=C(C(F)F)N1CCCSCC1
InChIInChI=1S/C7H11F2NOS/c8-6(9)7(11)10-2-1-4-12-5-3-10/h6H,1-5H2
InChIKeyCUDGLFBGSZIUPP-UHFFFAOYSA-N
MW195.23 g/mol
LogP1.22
Rot. Bonds1

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

2,2-difluoro-1-(1,4-thiazepan-4-yl)ethanone (PubChem CID 103515722) has the molecular formula C7H11F2NOS and a molecular weight of 195.23 g/mol. Its IUPAC name is 2,2-difluoro-1-(1,4-thiazepan-4-yl)ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-(1,4-thiazepan-4-yl)ethanone
PubChem CID103515722
Molecular FormulaC7H11F2NOS
Molecular Weight195.23 g/mol
Exact Mass195.05
IUPAC Name2,2-difluoro-1-(1,4-thiazepan-4-yl)ethanone
SMILESO=C(C(F)F)N1CCCSCC1
InChIInChI=1S/C7H11F2NOS/c8-6(9)7(11)10-2-1-4-12-5-3-10/h6H,1-5H2
InChIKeyCUDGLFBGSZIUPP-UHFFFAOYSA-N
XLogP1.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.23
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-(1,4-thiazepan-4-yl)ethanone?
The IUPAC name of 2,2-difluoro-1-(1,4-thiazepan-4-yl)ethanone (CID 103515722) is 2,2-difluoro-1-(1,4-thiazepan-4-yl)ethanone.
What is the SMILES notation for 2,2-difluoro-1-(1,4-thiazepan-4-yl)ethanone?
The canonical SMILES for 2,2-difluoro-1-(1,4-thiazepan-4-yl)ethanone is O=C(C(F)F)N1CCCSCC1.
What is the InChIKey of 2,2-difluoro-1-(1,4-thiazepan-4-yl)ethanone?
The InChIKey is CUDGLFBGSZIUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NOS/c8-6(9)7(11)10-2-1-4-12-5-3-10/h6H,1-5H2.
What are the key properties of 2,2-difluoro-1-(1,4-thiazepan-4-yl)ethanone?
2,2-difluoro-1-(1,4-thiazepan-4-yl)ethanone has a molecular weight of 195.23 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-(1,4-thiazepan-4-yl)ethanone is sourced from PubChem (CID 103515722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).