6-ethylsulfanyl-7-fluoro-4H-azepine

C8H10FNS — CID 138628081

IUPAC6-ethylsulfanyl-7-fluoro-4H-azepine
SMILESCCSC1=CCC=CN=C1F
InChIInChI=1S/C8H10FNS/c1-2-11-7-5-3-4-6-10-8(7)9/h4-6H,2-3H2,1H3
InChIKeyILQNTVOHUKZRGX-UHFFFAOYSA-N
MW171.24 g/mol
LogP2.91
Rot. Bonds2

About 6-ethylsulfanyl-7-fluoro-4H-azepine

6-ethylsulfanyl-7-fluoro-4H-azepine (PubChem CID 138628081) has the molecular formula C8H10FNS and a molecular weight of 171.24 g/mol. Its IUPAC name is 6-ethylsulfanyl-7-fluoro-4H-azepine.

Molecular Properties

Compound Name6-ethylsulfanyl-7-fluoro-4H-azepine
PubChem CID138628081
Molecular FormulaC8H10FNS
Molecular Weight171.24 g/mol
Exact Mass171.05
IUPAC Name6-ethylsulfanyl-7-fluoro-4H-azepine
SMILESCCSC1=CCC=CN=C1F
InChIInChI=1S/C8H10FNS/c1-2-11-7-5-3-4-6-10-8(7)9/h4-6H,2-3H2,1H3
InChIKeyILQNTVOHUKZRGX-UHFFFAOYSA-N
XLogP2.91
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfanyl-7-fluoro-4H-azepine?
The IUPAC name of 6-ethylsulfanyl-7-fluoro-4H-azepine (CID 138628081) is 6-ethylsulfanyl-7-fluoro-4H-azepine.
What is the SMILES notation for 6-ethylsulfanyl-7-fluoro-4H-azepine?
The canonical SMILES for 6-ethylsulfanyl-7-fluoro-4H-azepine is CCSC1=CCC=CN=C1F.
What is the InChIKey of 6-ethylsulfanyl-7-fluoro-4H-azepine?
The InChIKey is ILQNTVOHUKZRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FNS/c1-2-11-7-5-3-4-6-10-8(7)9/h4-6H,2-3H2,1H3.
What are the key properties of 6-ethylsulfanyl-7-fluoro-4H-azepine?
6-ethylsulfanyl-7-fluoro-4H-azepine has a molecular weight of 171.24 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfanyl-7-fluoro-4H-azepine is sourced from PubChem (CID 138628081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).