1-(thiophen-2-ylmethyl)azepane

C11H17NS — CID 791429

IUPAC1-(thiophen-2-ylmethyl)azepane
SMILESc1csc(CN2CCCCCC2)c1
InChIInChI=1S/C11H17NS/c1-2-4-8-12(7-3-1)10-11-6-5-9-13-11/h5-6,9H,1-4,7-8,10H2
InChIKeySLLZQDLIAPDHFC-UHFFFAOYSA-N
MW195.33 g/mol
LogP3.12
Rot. Bonds2

About 1-(thiophen-2-ylmethyl)azepane

1-(thiophen-2-ylmethyl)azepane (PubChem CID 791429) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is 1-(thiophen-2-ylmethyl)azepane.

Molecular Properties

Compound Name1-(thiophen-2-ylmethyl)azepane
PubChem CID791429
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name1-(thiophen-2-ylmethyl)azepane
SMILESc1csc(CN2CCCCCC2)c1
InChIInChI=1S/C11H17NS/c1-2-4-8-12(7-3-1)10-11-6-5-9-13-11/h5-6,9H,1-4,7-8,10H2
InChIKeySLLZQDLIAPDHFC-UHFFFAOYSA-N
XLogP3.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(thiophen-2-ylmethyl)azepane?
The IUPAC name of 1-(thiophen-2-ylmethyl)azepane (CID 791429) is 1-(thiophen-2-ylmethyl)azepane.
What is the SMILES notation for 1-(thiophen-2-ylmethyl)azepane?
The canonical SMILES for 1-(thiophen-2-ylmethyl)azepane is c1csc(CN2CCCCCC2)c1.
What is the InChIKey of 1-(thiophen-2-ylmethyl)azepane?
The InChIKey is SLLZQDLIAPDHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS/c1-2-4-8-12(7-3-1)10-11-6-5-9-13-11/h5-6,9H,1-4,7-8,10H2.
What are the key properties of 1-(thiophen-2-ylmethyl)azepane?
1-(thiophen-2-ylmethyl)azepane has a molecular weight of 195.33 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiophen-2-ylmethyl)azepane is sourced from PubChem (CID 791429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).