azepan-1-yl-(5-methylthiophen-3-yl)methanone

C12H17NOS — CID 1247215

IUPACazepan-1-yl-(5-methylthiophen-3-yl)methanone
SMILESCc1cc(C(=O)N2CCCCCC2)cs1
InChIInChI=1S/C12H17NOS/c1-10-8-11(9-15-10)12(14)13-6-4-2-3-5-7-13/h8-9H,2-7H2,1H3
InChIKeyGBOIEYYEDJEIJU-UHFFFAOYSA-N
MW223.34 g/mol
LogP3.07
Rot. Bonds1

About azepan-1-yl-(5-methylthiophen-3-yl)methanone

azepan-1-yl-(5-methylthiophen-3-yl)methanone (PubChem CID 1247215) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is azepan-1-yl-(5-methylthiophen-3-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(5-methylthiophen-3-yl)methanone
PubChem CID1247215
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Nameazepan-1-yl-(5-methylthiophen-3-yl)methanone
SMILESCc1cc(C(=O)N2CCCCCC2)cs1
InChIInChI=1S/C12H17NOS/c1-10-8-11(9-15-10)12(14)13-6-4-2-3-5-7-13/h8-9H,2-7H2,1H3
InChIKeyGBOIEYYEDJEIJU-UHFFFAOYSA-N
XLogP3.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(5-methylthiophen-3-yl)methanone?
The IUPAC name of azepan-1-yl-(5-methylthiophen-3-yl)methanone (CID 1247215) is azepan-1-yl-(5-methylthiophen-3-yl)methanone.
What is the SMILES notation for azepan-1-yl-(5-methylthiophen-3-yl)methanone?
The canonical SMILES for azepan-1-yl-(5-methylthiophen-3-yl)methanone is Cc1cc(C(=O)N2CCCCCC2)cs1.
What is the InChIKey of azepan-1-yl-(5-methylthiophen-3-yl)methanone?
The InChIKey is GBOIEYYEDJEIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-10-8-11(9-15-10)12(14)13-6-4-2-3-5-7-13/h8-9H,2-7H2,1H3.
What are the key properties of azepan-1-yl-(5-methylthiophen-3-yl)methanone?
azepan-1-yl-(5-methylthiophen-3-yl)methanone has a molecular weight of 223.34 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(5-methylthiophen-3-yl)methanone is sourced from PubChem (CID 1247215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).