azepan-1-yl-(2-methoxy-4-methylsulfanylphenyl)methanone

C15H21NO2S — CID 760119

IUPACazepan-1-yl-(2-methoxy-4-methylsulfanylphenyl)methanone
SMILESCOc1cc(SC)ccc1C(=O)N1CCCCCC1
InChIInChI=1S/C15H21NO2S/c1-18-14-11-12(19-2)7-8-13(14)15(17)16-9-5-3-4-6-10-16/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyCCHNNQACJOGRSX-UHFFFAOYSA-N
MW279.41 g/mol
LogP3.43
Rot. Bonds3

About azepan-1-yl-(2-methoxy-4-methylsulfanylphenyl)methanone

azepan-1-yl-(2-methoxy-4-methylsulfanylphenyl)methanone (PubChem CID 760119) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is azepan-1-yl-(2-methoxy-4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(2-methoxy-4-methylsulfanylphenyl)methanone
PubChem CID760119
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Nameazepan-1-yl-(2-methoxy-4-methylsulfanylphenyl)methanone
SMILESCOc1cc(SC)ccc1C(=O)N1CCCCCC1
InChIInChI=1S/C15H21NO2S/c1-18-14-11-12(19-2)7-8-13(14)15(17)16-9-5-3-4-6-10-16/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyCCHNNQACJOGRSX-UHFFFAOYSA-N
XLogP3.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(2-methoxy-4-methylsulfanylphenyl)methanone?
The IUPAC name of azepan-1-yl-(2-methoxy-4-methylsulfanylphenyl)methanone (CID 760119) is azepan-1-yl-(2-methoxy-4-methylsulfanylphenyl)methanone.
What is the SMILES notation for azepan-1-yl-(2-methoxy-4-methylsulfanylphenyl)methanone?
The canonical SMILES for azepan-1-yl-(2-methoxy-4-methylsulfanylphenyl)methanone is COc1cc(SC)ccc1C(=O)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-(2-methoxy-4-methylsulfanylphenyl)methanone?
The InChIKey is CCHNNQACJOGRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-18-14-11-12(19-2)7-8-13(14)15(17)16-9-5-3-4-6-10-16/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of azepan-1-yl-(2-methoxy-4-methylsulfanylphenyl)methanone?
azepan-1-yl-(2-methoxy-4-methylsulfanylphenyl)methanone has a molecular weight of 279.41 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(2-methoxy-4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 760119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).