1-[2-fluoro-6-(1,4-thiazepan-4-yl)phenyl]ethanone

C13H16FNOS — CID 61419831

IUPAC1-[2-fluoro-6-(1,4-thiazepan-4-yl)phenyl]ethanone
SMILESCC(=O)c1c(F)cccc1N1CCCSCC1
InChIInChI=1S/C13H16FNOS/c1-10(16)13-11(14)4-2-5-12(13)15-6-3-8-17-9-7-15/h2,4-5H,3,6-9H2,1H3
InChIKeyLDNJPZZXHGADFF-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.97
Rot. Bonds2

About 1-[2-fluoro-6-(1,4-thiazepan-4-yl)phenyl]ethanone

1-[2-fluoro-6-(1,4-thiazepan-4-yl)phenyl]ethanone (PubChem CID 61419831) has the molecular formula C13H16FNOS and a molecular weight of 253.34 g/mol. Its IUPAC name is 1-[2-fluoro-6-(1,4-thiazepan-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-fluoro-6-(1,4-thiazepan-4-yl)phenyl]ethanone
PubChem CID61419831
Molecular FormulaC13H16FNOS
Molecular Weight253.34 g/mol
Exact Mass253.09
IUPAC Name1-[2-fluoro-6-(1,4-thiazepan-4-yl)phenyl]ethanone
SMILESCC(=O)c1c(F)cccc1N1CCCSCC1
InChIInChI=1S/C13H16FNOS/c1-10(16)13-11(14)4-2-5-12(13)15-6-3-8-17-9-7-15/h2,4-5H,3,6-9H2,1H3
InChIKeyLDNJPZZXHGADFF-UHFFFAOYSA-N
XLogP2.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-6-(1,4-thiazepan-4-yl)phenyl]ethanone?
The IUPAC name of 1-[2-fluoro-6-(1,4-thiazepan-4-yl)phenyl]ethanone (CID 61419831) is 1-[2-fluoro-6-(1,4-thiazepan-4-yl)phenyl]ethanone.
What is the SMILES notation for 1-[2-fluoro-6-(1,4-thiazepan-4-yl)phenyl]ethanone?
The canonical SMILES for 1-[2-fluoro-6-(1,4-thiazepan-4-yl)phenyl]ethanone is CC(=O)c1c(F)cccc1N1CCCSCC1.
What is the InChIKey of 1-[2-fluoro-6-(1,4-thiazepan-4-yl)phenyl]ethanone?
The InChIKey is LDNJPZZXHGADFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNOS/c1-10(16)13-11(14)4-2-5-12(13)15-6-3-8-17-9-7-15/h2,4-5H,3,6-9H2,1H3.
What are the key properties of 1-[2-fluoro-6-(1,4-thiazepan-4-yl)phenyl]ethanone?
1-[2-fluoro-6-(1,4-thiazepan-4-yl)phenyl]ethanone has a molecular weight of 253.34 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-6-(1,4-thiazepan-4-yl)phenyl]ethanone is sourced from PubChem (CID 61419831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).