4-(4-ethylsulfanylphenoxy)-1,3-dimethylazepane

C16H25NOS — CID 23339165

IUPAC4-(4-ethylsulfanylphenoxy)-1,3-dimethylazepane
SMILESCCSc1ccc(OC2CCCN(C)CC2C)cc1
InChIInChI=1S/C16H25NOS/c1-4-19-15-9-7-14(8-10-15)18-16-6-5-11-17(3)12-13(16)2/h7-10,13,16H,4-6,11-12H2,1-3H3
InChIKeyAJEVLSXSVDLTJQ-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.91
Rot. Bonds4

About 4-(4-ethylsulfanylphenoxy)-1,3-dimethylazepane

4-(4-ethylsulfanylphenoxy)-1,3-dimethylazepane (PubChem CID 23339165) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 4-(4-ethylsulfanylphenoxy)-1,3-dimethylazepane.

Molecular Properties

Compound Name4-(4-ethylsulfanylphenoxy)-1,3-dimethylazepane
PubChem CID23339165
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name4-(4-ethylsulfanylphenoxy)-1,3-dimethylazepane
SMILESCCSc1ccc(OC2CCCN(C)CC2C)cc1
InChIInChI=1S/C16H25NOS/c1-4-19-15-9-7-14(8-10-15)18-16-6-5-11-17(3)12-13(16)2/h7-10,13,16H,4-6,11-12H2,1-3H3
InChIKeyAJEVLSXSVDLTJQ-UHFFFAOYSA-N
XLogP3.91
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylsulfanylphenoxy)-1,3-dimethylazepane?
The IUPAC name of 4-(4-ethylsulfanylphenoxy)-1,3-dimethylazepane (CID 23339165) is 4-(4-ethylsulfanylphenoxy)-1,3-dimethylazepane.
What is the SMILES notation for 4-(4-ethylsulfanylphenoxy)-1,3-dimethylazepane?
The canonical SMILES for 4-(4-ethylsulfanylphenoxy)-1,3-dimethylazepane is CCSc1ccc(OC2CCCN(C)CC2C)cc1.
What is the InChIKey of 4-(4-ethylsulfanylphenoxy)-1,3-dimethylazepane?
The InChIKey is AJEVLSXSVDLTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-4-19-15-9-7-14(8-10-15)18-16-6-5-11-17(3)12-13(16)2/h7-10,13,16H,4-6,11-12H2,1-3H3.
What are the key properties of 4-(4-ethylsulfanylphenoxy)-1,3-dimethylazepane?
4-(4-ethylsulfanylphenoxy)-1,3-dimethylazepane has a molecular weight of 279.45 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylsulfanylphenoxy)-1,3-dimethylazepane is sourced from PubChem (CID 23339165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).