2-propyl-2-thiophen-3-ylazepane

C13H21NS — CID 79117212

IUPAC2-propyl-2-thiophen-3-ylazepane
SMILESCCCC1(c2ccsc2)CCCCCN1
InChIInChI=1S/C13H21NS/c1-2-7-13(12-6-10-15-11-12)8-4-3-5-9-14-13/h6,10-11,14H,2-5,7-9H2,1H3
InChIKeyBLBSPPDEGVOBOH-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.91
Rot. Bonds3

About 2-propyl-2-thiophen-3-ylazepane

2-propyl-2-thiophen-3-ylazepane (PubChem CID 79117212) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 2-propyl-2-thiophen-3-ylazepane.

Molecular Properties

Compound Name2-propyl-2-thiophen-3-ylazepane
PubChem CID79117212
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name2-propyl-2-thiophen-3-ylazepane
SMILESCCCC1(c2ccsc2)CCCCCN1
InChIInChI=1S/C13H21NS/c1-2-7-13(12-6-10-15-11-12)8-4-3-5-9-14-13/h6,10-11,14H,2-5,7-9H2,1H3
InChIKeyBLBSPPDEGVOBOH-UHFFFAOYSA-N
XLogP3.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-2-thiophen-3-ylazepane?
The IUPAC name of 2-propyl-2-thiophen-3-ylazepane (CID 79117212) is 2-propyl-2-thiophen-3-ylazepane.
What is the SMILES notation for 2-propyl-2-thiophen-3-ylazepane?
The canonical SMILES for 2-propyl-2-thiophen-3-ylazepane is CCCC1(c2ccsc2)CCCCCN1.
What is the InChIKey of 2-propyl-2-thiophen-3-ylazepane?
The InChIKey is BLBSPPDEGVOBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-2-7-13(12-6-10-15-11-12)8-4-3-5-9-14-13/h6,10-11,14H,2-5,7-9H2,1H3.
What are the key properties of 2-propyl-2-thiophen-3-ylazepane?
2-propyl-2-thiophen-3-ylazepane has a molecular weight of 223.38 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-2-thiophen-3-ylazepane is sourced from PubChem (CID 79117212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).