1-(azocan-1-yl)-3-thiophen-3-ylpropan-1-one

C14H21NOS — CID 39952105

IUPAC1-(azocan-1-yl)-3-thiophen-3-ylpropan-1-one
SMILESO=C(CCc1ccsc1)N1CCCCCCC1
InChIInChI=1S/C14H21NOS/c16-14(7-6-13-8-11-17-12-13)15-9-4-2-1-3-5-10-15/h8,11-12H,1-7,9-10H2
InChIKeyBHXXZGIYTKNDNK-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.47
Rot. Bonds3

About 1-(azocan-1-yl)-3-thiophen-3-ylpropan-1-one

1-(azocan-1-yl)-3-thiophen-3-ylpropan-1-one (PubChem CID 39952105) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 1-(azocan-1-yl)-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-(azocan-1-yl)-3-thiophen-3-ylpropan-1-one
PubChem CID39952105
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name1-(azocan-1-yl)-3-thiophen-3-ylpropan-1-one
SMILESO=C(CCc1ccsc1)N1CCCCCCC1
InChIInChI=1S/C14H21NOS/c16-14(7-6-13-8-11-17-12-13)15-9-4-2-1-3-5-10-15/h8,11-12H,1-7,9-10H2
InChIKeyBHXXZGIYTKNDNK-UHFFFAOYSA-N
XLogP3.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-(azocan-1-yl)-3-thiophen-3-ylpropan-1-one (CID 39952105) is 1-(azocan-1-yl)-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-(azocan-1-yl)-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-(azocan-1-yl)-3-thiophen-3-ylpropan-1-one is O=C(CCc1ccsc1)N1CCCCCCC1.
What is the InChIKey of 1-(azocan-1-yl)-3-thiophen-3-ylpropan-1-one?
The InChIKey is BHXXZGIYTKNDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c16-14(7-6-13-8-11-17-12-13)15-9-4-2-1-3-5-10-15/h8,11-12H,1-7,9-10H2.
What are the key properties of 1-(azocan-1-yl)-3-thiophen-3-ylpropan-1-one?
1-(azocan-1-yl)-3-thiophen-3-ylpropan-1-one has a molecular weight of 251.39 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 39952105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).