2,2,3,3-tetrafluoro-1-(1,4-thiazepan-4-yl)propan-1-one

C8H11F4NOS — CID 103732910

IUPAC2,2,3,3-tetrafluoro-1-(1,4-thiazepan-4-yl)propan-1-one
SMILESO=C(N1CCCSCC1)C(F)(F)C(F)F
InChIInChI=1S/C8H11F4NOS/c9-6(10)8(11,12)7(14)13-2-1-4-15-5-3-13/h6H,1-5H2
InChIKeyZFIHCRMKRIQPFR-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.85
Rot. Bonds2

About 2,2,3,3-tetrafluoro-1-(1,4-thiazepan-4-yl)propan-1-one

2,2,3,3-tetrafluoro-1-(1,4-thiazepan-4-yl)propan-1-one (PubChem CID 103732910) has the molecular formula C8H11F4NOS and a molecular weight of 245.24 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-1-(1,4-thiazepan-4-yl)propan-1-one.

Molecular Properties

Compound Name2,2,3,3-tetrafluoro-1-(1,4-thiazepan-4-yl)propan-1-one
PubChem CID103732910
Molecular FormulaC8H11F4NOS
Molecular Weight245.24 g/mol
Exact Mass245.05
IUPAC Name2,2,3,3-tetrafluoro-1-(1,4-thiazepan-4-yl)propan-1-one
SMILESO=C(N1CCCSCC1)C(F)(F)C(F)F
InChIInChI=1S/C8H11F4NOS/c9-6(10)8(11,12)7(14)13-2-1-4-15-5-3-13/h6H,1-5H2
InChIKeyZFIHCRMKRIQPFR-UHFFFAOYSA-N
XLogP1.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoro-1-(1,4-thiazepan-4-yl)propan-1-one?
The IUPAC name of 2,2,3,3-tetrafluoro-1-(1,4-thiazepan-4-yl)propan-1-one (CID 103732910) is 2,2,3,3-tetrafluoro-1-(1,4-thiazepan-4-yl)propan-1-one.
What is the SMILES notation for 2,2,3,3-tetrafluoro-1-(1,4-thiazepan-4-yl)propan-1-one?
The canonical SMILES for 2,2,3,3-tetrafluoro-1-(1,4-thiazepan-4-yl)propan-1-one is O=C(N1CCCSCC1)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3-tetrafluoro-1-(1,4-thiazepan-4-yl)propan-1-one?
The InChIKey is ZFIHCRMKRIQPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F4NOS/c9-6(10)8(11,12)7(14)13-2-1-4-15-5-3-13/h6H,1-5H2.
What are the key properties of 2,2,3,3-tetrafluoro-1-(1,4-thiazepan-4-yl)propan-1-one?
2,2,3,3-tetrafluoro-1-(1,4-thiazepan-4-yl)propan-1-one has a molecular weight of 245.24 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoro-1-(1,4-thiazepan-4-yl)propan-1-one is sourced from PubChem (CID 103732910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).