2-propan-2-yl-2-(2-thiophen-2-ylethyl)azepane

C15H25NS — CID 79119111

IUPAC2-propan-2-yl-2-(2-thiophen-2-ylethyl)azepane
SMILESCC(C)C1(CCc2cccs2)CCCCCN1
InChIInChI=1S/C15H25NS/c1-13(2)15(9-4-3-5-11-16-15)10-8-14-7-6-12-17-14/h6-7,12-13,16H,3-5,8-11H2,1-2H3
InChIKeyZUQORQGPPRHZHV-UHFFFAOYSA-N
MW251.44 g/mol
LogP4.24
Rot. Bonds4

About 2-propan-2-yl-2-(2-thiophen-2-ylethyl)azepane

2-propan-2-yl-2-(2-thiophen-2-ylethyl)azepane (PubChem CID 79119111) has the molecular formula C15H25NS and a molecular weight of 251.44 g/mol. Its IUPAC name is 2-propan-2-yl-2-(2-thiophen-2-ylethyl)azepane.

Molecular Properties

Compound Name2-propan-2-yl-2-(2-thiophen-2-ylethyl)azepane
PubChem CID79119111
Molecular FormulaC15H25NS
Molecular Weight251.44 g/mol
Exact Mass251.17
IUPAC Name2-propan-2-yl-2-(2-thiophen-2-ylethyl)azepane
SMILESCC(C)C1(CCc2cccs2)CCCCCN1
InChIInChI=1S/C15H25NS/c1-13(2)15(9-4-3-5-11-16-15)10-8-14-7-6-12-17-14/h6-7,12-13,16H,3-5,8-11H2,1-2H3
InChIKeyZUQORQGPPRHZHV-UHFFFAOYSA-N
XLogP4.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-2-(2-thiophen-2-ylethyl)azepane?
The IUPAC name of 2-propan-2-yl-2-(2-thiophen-2-ylethyl)azepane (CID 79119111) is 2-propan-2-yl-2-(2-thiophen-2-ylethyl)azepane.
What is the SMILES notation for 2-propan-2-yl-2-(2-thiophen-2-ylethyl)azepane?
The canonical SMILES for 2-propan-2-yl-2-(2-thiophen-2-ylethyl)azepane is CC(C)C1(CCc2cccs2)CCCCCN1.
What is the InChIKey of 2-propan-2-yl-2-(2-thiophen-2-ylethyl)azepane?
The InChIKey is ZUQORQGPPRHZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NS/c1-13(2)15(9-4-3-5-11-16-15)10-8-14-7-6-12-17-14/h6-7,12-13,16H,3-5,8-11H2,1-2H3.
What are the key properties of 2-propan-2-yl-2-(2-thiophen-2-ylethyl)azepane?
2-propan-2-yl-2-(2-thiophen-2-ylethyl)azepane has a molecular weight of 251.44 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-2-(2-thiophen-2-ylethyl)azepane is sourced from PubChem (CID 79119111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).