2,2-difluoro-1-(5-methyl-1,4-thiazepan-4-yl)ethanone

C8H13F2NOS — CID 127012101

IUPAC2,2-difluoro-1-(5-methyl-1,4-thiazepan-4-yl)ethanone
SMILESCC1CCSCCN1C(=O)C(F)F
InChIInChI=1S/C8H13F2NOS/c1-6-2-4-13-5-3-11(6)8(12)7(9)10/h6-7H,2-5H2,1H3
InChIKeyUXUHDTJADVGMLY-UHFFFAOYSA-N
MW209.26 g/mol
LogP1.61
Rot. Bonds1

About 2,2-difluoro-1-(5-methyl-1,4-thiazepan-4-yl)ethanone

2,2-difluoro-1-(5-methyl-1,4-thiazepan-4-yl)ethanone (PubChem CID 127012101) has the molecular formula C8H13F2NOS and a molecular weight of 209.26 g/mol. Its IUPAC name is 2,2-difluoro-1-(5-methyl-1,4-thiazepan-4-yl)ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-(5-methyl-1,4-thiazepan-4-yl)ethanone
PubChem CID127012101
Molecular FormulaC8H13F2NOS
Molecular Weight209.26 g/mol
Exact Mass209.07
IUPAC Name2,2-difluoro-1-(5-methyl-1,4-thiazepan-4-yl)ethanone
SMILESCC1CCSCCN1C(=O)C(F)F
InChIInChI=1S/C8H13F2NOS/c1-6-2-4-13-5-3-11(6)8(12)7(9)10/h6-7H,2-5H2,1H3
InChIKeyUXUHDTJADVGMLY-UHFFFAOYSA-N
XLogP1.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 51.61
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-(5-methyl-1,4-thiazepan-4-yl)ethanone?
The IUPAC name of 2,2-difluoro-1-(5-methyl-1,4-thiazepan-4-yl)ethanone (CID 127012101) is 2,2-difluoro-1-(5-methyl-1,4-thiazepan-4-yl)ethanone.
What is the SMILES notation for 2,2-difluoro-1-(5-methyl-1,4-thiazepan-4-yl)ethanone?
The canonical SMILES for 2,2-difluoro-1-(5-methyl-1,4-thiazepan-4-yl)ethanone is CC1CCSCCN1C(=O)C(F)F.
What is the InChIKey of 2,2-difluoro-1-(5-methyl-1,4-thiazepan-4-yl)ethanone?
The InChIKey is UXUHDTJADVGMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NOS/c1-6-2-4-13-5-3-11(6)8(12)7(9)10/h6-7H,2-5H2,1H3.
What are the key properties of 2,2-difluoro-1-(5-methyl-1,4-thiazepan-4-yl)ethanone?
2,2-difluoro-1-(5-methyl-1,4-thiazepan-4-yl)ethanone has a molecular weight of 209.26 g/mol, XLogP of 1.61, 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-(5-methyl-1,4-thiazepan-4-yl)ethanone is sourced from PubChem (CID 127012101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).