2-(5-methylthiophen-2-yl)-2-propylazepane

C14H23NS — CID 79117017

IUPAC2-(5-methylthiophen-2-yl)-2-propylazepane
SMILESCCCC1(c2ccc(C)s2)CCCCCN1
InChIInChI=1S/C14H23NS/c1-3-9-14(10-5-4-6-11-15-14)13-8-7-12(2)16-13/h7-8,15H,3-6,9-11H2,1-2H3
InChIKeyJBMJOAAXYUTMHL-UHFFFAOYSA-N
MW237.41 g/mol
LogP4.22
Rot. Bonds3

About 2-(5-methylthiophen-2-yl)-2-propylazepane

2-(5-methylthiophen-2-yl)-2-propylazepane (PubChem CID 79117017) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is 2-(5-methylthiophen-2-yl)-2-propylazepane.

Molecular Properties

Compound Name2-(5-methylthiophen-2-yl)-2-propylazepane
PubChem CID79117017
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC Name2-(5-methylthiophen-2-yl)-2-propylazepane
SMILESCCCC1(c2ccc(C)s2)CCCCCN1
InChIInChI=1S/C14H23NS/c1-3-9-14(10-5-4-6-11-15-14)13-8-7-12(2)16-13/h7-8,15H,3-6,9-11H2,1-2H3
InChIKeyJBMJOAAXYUTMHL-UHFFFAOYSA-N
XLogP4.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methylthiophen-2-yl)-2-propylazepane?
The IUPAC name of 2-(5-methylthiophen-2-yl)-2-propylazepane (CID 79117017) is 2-(5-methylthiophen-2-yl)-2-propylazepane.
What is the SMILES notation for 2-(5-methylthiophen-2-yl)-2-propylazepane?
The canonical SMILES for 2-(5-methylthiophen-2-yl)-2-propylazepane is CCCC1(c2ccc(C)s2)CCCCCN1.
What is the InChIKey of 2-(5-methylthiophen-2-yl)-2-propylazepane?
The InChIKey is JBMJOAAXYUTMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NS/c1-3-9-14(10-5-4-6-11-15-14)13-8-7-12(2)16-13/h7-8,15H,3-6,9-11H2,1-2H3.
What are the key properties of 2-(5-methylthiophen-2-yl)-2-propylazepane?
2-(5-methylthiophen-2-yl)-2-propylazepane has a molecular weight of 237.41 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylthiophen-2-yl)-2-propylazepane is sourced from PubChem (CID 79117017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).