3,3-difluoro-2,2-dimethyl-1-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]propan-1-one

C11H19F2NO2S — CID 124883938

IUPAC3,3-difluoro-2,2-dimethyl-1-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]propan-1-one
SMILESC[C@H]1CN(C(=O)C(C)(C)C(F)F)CC[S@](=O)C1
InChIInChI=1S/C11H19F2NO2S/c1-8-6-14(4-5-17(16)7-8)10(15)11(2,3)9(12)13/h8-9H,4-7H2,1-3H3/t8-,17-/m0/s1
InChIKeyQAFLDTKXGLQHIH-QPFGOUBPSA-N
MW267.34 g/mol
LogP1.50
Rot. Bonds2

About 3,3-difluoro-2,2-dimethyl-1-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]propan-1-one

3,3-difluoro-2,2-dimethyl-1-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]propan-1-one (PubChem CID 124883938) has the molecular formula C11H19F2NO2S and a molecular weight of 267.34 g/mol. Its IUPAC name is 3,3-difluoro-2,2-dimethyl-1-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]propan-1-one.

Molecular Properties

Compound Name3,3-difluoro-2,2-dimethyl-1-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]propan-1-one
PubChem CID124883938
Molecular FormulaC11H19F2NO2S
Molecular Weight267.34 g/mol
Exact Mass267.11
IUPAC Name3,3-difluoro-2,2-dimethyl-1-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]propan-1-one
SMILESC[C@H]1CN(C(=O)C(C)(C)C(F)F)CC[S@](=O)C1
InChIInChI=1S/C11H19F2NO2S/c1-8-6-14(4-5-17(16)7-8)10(15)11(2,3)9(12)13/h8-9H,4-7H2,1-3H3/t8-,17-/m0/s1
InChIKeyQAFLDTKXGLQHIH-QPFGOUBPSA-N
XLogP1.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2,2-dimethyl-1-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]propan-1-one?
The IUPAC name of 3,3-difluoro-2,2-dimethyl-1-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]propan-1-one (CID 124883938) is 3,3-difluoro-2,2-dimethyl-1-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]propan-1-one.
What is the SMILES notation for 3,3-difluoro-2,2-dimethyl-1-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]propan-1-one?
The canonical SMILES for 3,3-difluoro-2,2-dimethyl-1-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]propan-1-one is C[C@H]1CN(C(=O)C(C)(C)C(F)F)CC[S@](=O)C1.
What is the InChIKey of 3,3-difluoro-2,2-dimethyl-1-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]propan-1-one?
The InChIKey is QAFLDTKXGLQHIH-QPFGOUBPSA-N. The full InChI is InChI=1S/C11H19F2NO2S/c1-8-6-14(4-5-17(16)7-8)10(15)11(2,3)9(12)13/h8-9H,4-7H2,1-3H3/t8-,17-/m0/s1.
What are the key properties of 3,3-difluoro-2,2-dimethyl-1-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]propan-1-one?
3,3-difluoro-2,2-dimethyl-1-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]propan-1-one has a molecular weight of 267.34 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2,2-dimethyl-1-[(1R,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]propan-1-one is sourced from PubChem (CID 124883938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).