5-[2-(4-methylphenyl)sulfanylethyl]-2H-azepine

C15H17NS — CID 142013708

IUPAC5-[2-(4-methylphenyl)sulfanylethyl]-2H-azepine
SMILESCc1ccc(SCCC2=CC=NCC=C2)cc1
InChIInChI=1S/C15H17NS/c1-13-4-6-15(7-5-13)17-12-9-14-3-2-10-16-11-8-14/h2-8,11H,9-10,12H2,1H3
InChIKeyONPMKHOEXVGYSG-UHFFFAOYSA-N
MW243.38 g/mol
LogP4.04
Rot. Bonds4

About 5-[2-(4-methylphenyl)sulfanylethyl]-2H-azepine

5-[2-(4-methylphenyl)sulfanylethyl]-2H-azepine (PubChem CID 142013708) has the molecular formula C15H17NS and a molecular weight of 243.38 g/mol. Its IUPAC name is 5-[2-(4-methylphenyl)sulfanylethyl]-2H-azepine.

Molecular Properties

Compound Name5-[2-(4-methylphenyl)sulfanylethyl]-2H-azepine
PubChem CID142013708
Molecular FormulaC15H17NS
Molecular Weight243.38 g/mol
Exact Mass243.11
IUPAC Name5-[2-(4-methylphenyl)sulfanylethyl]-2H-azepine
SMILESCc1ccc(SCCC2=CC=NCC=C2)cc1
InChIInChI=1S/C15H17NS/c1-13-4-6-15(7-5-13)17-12-9-14-3-2-10-16-11-8-14/h2-8,11H,9-10,12H2,1H3
InChIKeyONPMKHOEXVGYSG-UHFFFAOYSA-N
XLogP4.04
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methylphenyl)sulfanylethyl]-2H-azepine?
The IUPAC name of 5-[2-(4-methylphenyl)sulfanylethyl]-2H-azepine (CID 142013708) is 5-[2-(4-methylphenyl)sulfanylethyl]-2H-azepine.
What is the SMILES notation for 5-[2-(4-methylphenyl)sulfanylethyl]-2H-azepine?
The canonical SMILES for 5-[2-(4-methylphenyl)sulfanylethyl]-2H-azepine is Cc1ccc(SCCC2=CC=NCC=C2)cc1.
What is the InChIKey of 5-[2-(4-methylphenyl)sulfanylethyl]-2H-azepine?
The InChIKey is ONPMKHOEXVGYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NS/c1-13-4-6-15(7-5-13)17-12-9-14-3-2-10-16-11-8-14/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 5-[2-(4-methylphenyl)sulfanylethyl]-2H-azepine?
5-[2-(4-methylphenyl)sulfanylethyl]-2H-azepine has a molecular weight of 243.38 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methylphenyl)sulfanylethyl]-2H-azepine is sourced from PubChem (CID 142013708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).