5-(4-methylsulfanylphenyl)-3H-azepine

C13H13NS — CID 156509574

IUPAC5-(4-methylsulfanylphenyl)-3H-azepine
SMILESCSc1ccc(C2=CCC=NC=C2)cc1
InChIInChI=1S/C13H13NS/c1-15-13-6-4-12(5-7-13)11-3-2-9-14-10-8-11/h3-10H,2H2,1H3
InChIKeyIVLWMCOQGLMBSN-UHFFFAOYSA-N
MW215.32 g/mol
LogP3.78
Rot. Bonds2

About 5-(4-methylsulfanylphenyl)-3H-azepine

5-(4-methylsulfanylphenyl)-3H-azepine (PubChem CID 156509574) has the molecular formula C13H13NS and a molecular weight of 215.32 g/mol. Its IUPAC name is 5-(4-methylsulfanylphenyl)-3H-azepine.

Molecular Properties

Compound Name5-(4-methylsulfanylphenyl)-3H-azepine
PubChem CID156509574
Molecular FormulaC13H13NS
Molecular Weight215.32 g/mol
Exact Mass215.08
IUPAC Name5-(4-methylsulfanylphenyl)-3H-azepine
SMILESCSc1ccc(C2=CCC=NC=C2)cc1
InChIInChI=1S/C13H13NS/c1-15-13-6-4-12(5-7-13)11-3-2-9-14-10-8-11/h3-10H,2H2,1H3
InChIKeyIVLWMCOQGLMBSN-UHFFFAOYSA-N
XLogP3.78
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfanylphenyl)-3H-azepine?
The IUPAC name of 5-(4-methylsulfanylphenyl)-3H-azepine (CID 156509574) is 5-(4-methylsulfanylphenyl)-3H-azepine.
What is the SMILES notation for 5-(4-methylsulfanylphenyl)-3H-azepine?
The canonical SMILES for 5-(4-methylsulfanylphenyl)-3H-azepine is CSc1ccc(C2=CCC=NC=C2)cc1.
What is the InChIKey of 5-(4-methylsulfanylphenyl)-3H-azepine?
The InChIKey is IVLWMCOQGLMBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NS/c1-15-13-6-4-12(5-7-13)11-3-2-9-14-10-8-11/h3-10H,2H2,1H3.
What are the key properties of 5-(4-methylsulfanylphenyl)-3H-azepine?
5-(4-methylsulfanylphenyl)-3H-azepine has a molecular weight of 215.32 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfanylphenyl)-3H-azepine is sourced from PubChem (CID 156509574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).