4-(2-tert-butylsulfonylethyl)-4-fluoroazepane

C12H24FNO2S — CID 106735965

IUPAC4-(2-tert-butylsulfonylethyl)-4-fluoroazepane
SMILESCC(C)(C)S(=O)(=O)CCC1(F)CCCNCC1
InChIInChI=1S/C12H24FNO2S/c1-11(2,3)17(15,16)10-7-12(13)5-4-8-14-9-6-12/h14H,4-10H2,1-3H3
InChIKeyFAPQIZZGKCUVRM-UHFFFAOYSA-N
MW265.39 g/mol
LogP2.07
Rot. Bonds3

About 4-(2-tert-butylsulfonylethyl)-4-fluoroazepane

4-(2-tert-butylsulfonylethyl)-4-fluoroazepane (PubChem CID 106735965) has the molecular formula C12H24FNO2S and a molecular weight of 265.39 g/mol. Its IUPAC name is 4-(2-tert-butylsulfonylethyl)-4-fluoroazepane.

Molecular Properties

Compound Name4-(2-tert-butylsulfonylethyl)-4-fluoroazepane
PubChem CID106735965
Molecular FormulaC12H24FNO2S
Molecular Weight265.39 g/mol
Exact Mass265.15
IUPAC Name4-(2-tert-butylsulfonylethyl)-4-fluoroazepane
SMILESCC(C)(C)S(=O)(=O)CCC1(F)CCCNCC1
InChIInChI=1S/C12H24FNO2S/c1-11(2,3)17(15,16)10-7-12(13)5-4-8-14-9-6-12/h14H,4-10H2,1-3H3
InChIKeyFAPQIZZGKCUVRM-UHFFFAOYSA-N
XLogP2.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butylsulfonylethyl)-4-fluoroazepane?
The IUPAC name of 4-(2-tert-butylsulfonylethyl)-4-fluoroazepane (CID 106735965) is 4-(2-tert-butylsulfonylethyl)-4-fluoroazepane.
What is the SMILES notation for 4-(2-tert-butylsulfonylethyl)-4-fluoroazepane?
The canonical SMILES for 4-(2-tert-butylsulfonylethyl)-4-fluoroazepane is CC(C)(C)S(=O)(=O)CCC1(F)CCCNCC1.
What is the InChIKey of 4-(2-tert-butylsulfonylethyl)-4-fluoroazepane?
The InChIKey is FAPQIZZGKCUVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24FNO2S/c1-11(2,3)17(15,16)10-7-12(13)5-4-8-14-9-6-12/h14H,4-10H2,1-3H3.
What are the key properties of 4-(2-tert-butylsulfonylethyl)-4-fluoroazepane?
4-(2-tert-butylsulfonylethyl)-4-fluoroazepane has a molecular weight of 265.39 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butylsulfonylethyl)-4-fluoroazepane is sourced from PubChem (CID 106735965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).