4-fluoro-4-(3-methylsulfonylpropyl)azepane

C10H20FNO2S — CID 103983944

IUPAC4-fluoro-4-(3-methylsulfonylpropyl)azepane
SMILESCS(=O)(=O)CCCC1(F)CCCNCC1
InChIInChI=1S/C10H20FNO2S/c1-15(13,14)9-3-5-10(11)4-2-7-12-8-6-10/h12H,2-9H2,1H3
InChIKeyGSGYPAKYKYSBJK-UHFFFAOYSA-N
MW237.34 g/mol
LogP1.29
Rot. Bonds4

About 4-fluoro-4-(3-methylsulfonylpropyl)azepane

4-fluoro-4-(3-methylsulfonylpropyl)azepane (PubChem CID 103983944) has the molecular formula C10H20FNO2S and a molecular weight of 237.34 g/mol. Its IUPAC name is 4-fluoro-4-(3-methylsulfonylpropyl)azepane.

Molecular Properties

Compound Name4-fluoro-4-(3-methylsulfonylpropyl)azepane
PubChem CID103983944
Molecular FormulaC10H20FNO2S
Molecular Weight237.34 g/mol
Exact Mass237.12
IUPAC Name4-fluoro-4-(3-methylsulfonylpropyl)azepane
SMILESCS(=O)(=O)CCCC1(F)CCCNCC1
InChIInChI=1S/C10H20FNO2S/c1-15(13,14)9-3-5-10(11)4-2-7-12-8-6-10/h12H,2-9H2,1H3
InChIKeyGSGYPAKYKYSBJK-UHFFFAOYSA-N
XLogP1.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-(3-methylsulfonylpropyl)azepane?
The IUPAC name of 4-fluoro-4-(3-methylsulfonylpropyl)azepane (CID 103983944) is 4-fluoro-4-(3-methylsulfonylpropyl)azepane.
What is the SMILES notation for 4-fluoro-4-(3-methylsulfonylpropyl)azepane?
The canonical SMILES for 4-fluoro-4-(3-methylsulfonylpropyl)azepane is CS(=O)(=O)CCCC1(F)CCCNCC1.
What is the InChIKey of 4-fluoro-4-(3-methylsulfonylpropyl)azepane?
The InChIKey is GSGYPAKYKYSBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20FNO2S/c1-15(13,14)9-3-5-10(11)4-2-7-12-8-6-10/h12H,2-9H2,1H3.
What are the key properties of 4-fluoro-4-(3-methylsulfonylpropyl)azepane?
4-fluoro-4-(3-methylsulfonylpropyl)azepane has a molecular weight of 237.34 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-(3-methylsulfonylpropyl)azepane is sourced from PubChem (CID 103983944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).