3,3-difluoro-1-(1,4-thiazepan-4-yl)butan-1-one

C9H15F2NOS — CID 126789224

IUPAC3,3-difluoro-1-(1,4-thiazepan-4-yl)butan-1-one
SMILESCC(F)(F)CC(=O)N1CCCSCC1
InChIInChI=1S/C9H15F2NOS/c1-9(10,11)7-8(13)12-3-2-5-14-6-4-12/h2-7H2,1H3
InChIKeyLIHBLLRVWUVIRR-UHFFFAOYSA-N
MW223.29 g/mol
LogP2.00
Rot. Bonds2

About 3,3-difluoro-1-(1,4-thiazepan-4-yl)butan-1-one

3,3-difluoro-1-(1,4-thiazepan-4-yl)butan-1-one (PubChem CID 126789224) has the molecular formula C9H15F2NOS and a molecular weight of 223.29 g/mol. Its IUPAC name is 3,3-difluoro-1-(1,4-thiazepan-4-yl)butan-1-one.

Molecular Properties

Compound Name3,3-difluoro-1-(1,4-thiazepan-4-yl)butan-1-one
PubChem CID126789224
Molecular FormulaC9H15F2NOS
Molecular Weight223.29 g/mol
Exact Mass223.08
IUPAC Name3,3-difluoro-1-(1,4-thiazepan-4-yl)butan-1-one
SMILESCC(F)(F)CC(=O)N1CCCSCC1
InChIInChI=1S/C9H15F2NOS/c1-9(10,11)7-8(13)12-3-2-5-14-6-4-12/h2-7H2,1H3
InChIKeyLIHBLLRVWUVIRR-UHFFFAOYSA-N
XLogP2.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-(1,4-thiazepan-4-yl)butan-1-one?
The IUPAC name of 3,3-difluoro-1-(1,4-thiazepan-4-yl)butan-1-one (CID 126789224) is 3,3-difluoro-1-(1,4-thiazepan-4-yl)butan-1-one.
What is the SMILES notation for 3,3-difluoro-1-(1,4-thiazepan-4-yl)butan-1-one?
The canonical SMILES for 3,3-difluoro-1-(1,4-thiazepan-4-yl)butan-1-one is CC(F)(F)CC(=O)N1CCCSCC1.
What is the InChIKey of 3,3-difluoro-1-(1,4-thiazepan-4-yl)butan-1-one?
The InChIKey is LIHBLLRVWUVIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NOS/c1-9(10,11)7-8(13)12-3-2-5-14-6-4-12/h2-7H2,1H3.
What are the key properties of 3,3-difluoro-1-(1,4-thiazepan-4-yl)butan-1-one?
3,3-difluoro-1-(1,4-thiazepan-4-yl)butan-1-one has a molecular weight of 223.29 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-(1,4-thiazepan-4-yl)butan-1-one is sourced from PubChem (CID 126789224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).