1-(azocan-1-yl)-2-thiophen-3-ylethanone

C13H19NOS — CID 112769654

IUPAC1-(azocan-1-yl)-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCCCCCC1
InChIInChI=1S/C13H19NOS/c15-13(10-12-6-9-16-11-12)14-7-4-2-1-3-5-8-14/h6,9,11H,1-5,7-8,10H2
InChIKeyQQWXDLWZPYDFKE-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.08
Rot. Bonds2

About 1-(azocan-1-yl)-2-thiophen-3-ylethanone

1-(azocan-1-yl)-2-thiophen-3-ylethanone (PubChem CID 112769654) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 1-(azocan-1-yl)-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-(azocan-1-yl)-2-thiophen-3-ylethanone
PubChem CID112769654
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name1-(azocan-1-yl)-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCCCCCC1
InChIInChI=1S/C13H19NOS/c15-13(10-12-6-9-16-11-12)14-7-4-2-1-3-5-8-14/h6,9,11H,1-5,7-8,10H2
InChIKeyQQWXDLWZPYDFKE-UHFFFAOYSA-N
XLogP3.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-(2-thiophen-3-ylacetyl)piperidine-3-carboxamide
CID 94164984
1-[(3S)-3-hydroxypiperidin-1-yl]-2-thiophen-3-ylethanone
CID 71649381
1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-thiophen-3-ylethanone
CID 136527078
N'-hydroxy-1-(2-thiophen-3-ylacetyl)piperidine-3-carboximidamide
CID 77041855
4-(2-thiophen-3-ylacetyl)piperazine-1-sulfonamide
CID 61129944
1-(azepan-1-yl)-2-(thiophen-3-ylmethylamino)ethanone
CID 60975399
1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 91792162
1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 72929801
1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 29181741
1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 121200714
1-pyrrolidin-1-yl-7-thiophen-3-ylheptan-1-one
CID 155562244
1-[3-(4-chlorophenyl)azepan-1-yl]-2-thiophen-3-ylethanone
CID 121146683

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-2-thiophen-3-ylethanone?
The IUPAC name of 1-(azocan-1-yl)-2-thiophen-3-ylethanone (CID 112769654) is 1-(azocan-1-yl)-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-(azocan-1-yl)-2-thiophen-3-ylethanone?
The canonical SMILES for 1-(azocan-1-yl)-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1CCCCCCC1.
What is the InChIKey of 1-(azocan-1-yl)-2-thiophen-3-ylethanone?
The InChIKey is QQWXDLWZPYDFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c15-13(10-12-6-9-16-11-12)14-7-4-2-1-3-5-8-14/h6,9,11H,1-5,7-8,10H2.
What are the key properties of 1-(azocan-1-yl)-2-thiophen-3-ylethanone?
1-(azocan-1-yl)-2-thiophen-3-ylethanone has a molecular weight of 237.37 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-2-thiophen-3-ylethanone is sourced from PubChem (CID 112769654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).