4-(azepan-1-yl)-1-thiophen-2-ylbutan-1-one;hydrochloride

C14H22ClNOS — CID 3072575

IUPAC4-(azepan-1-yl)-1-thiophen-2-ylbutan-1-one;hydrochloride
SMILESCl.O=C(CCCN1CCCCCC1)c1cccs1
InChIInChI=1S/C14H21NOS.ClH/c16-13(14-8-6-12-17-14)7-5-11-15-9-3-1-2-4-10-15;/h6,8,12H,1-5,7,9-11H2;1H
InChIKeyMLLRAYIDTVKIMZ-UHFFFAOYSA-N
MW287.86 g/mol
LogP4.01
Rot. Bonds5

About 4-(azepan-1-yl)-1-thiophen-2-ylbutan-1-one;hydrochloride

4-(azepan-1-yl)-1-thiophen-2-ylbutan-1-one;hydrochloride (PubChem CID 3072575) has the molecular formula C14H22ClNOS and a molecular weight of 287.86 g/mol. Its IUPAC name is 4-(azepan-1-yl)-1-thiophen-2-ylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name4-(azepan-1-yl)-1-thiophen-2-ylbutan-1-one;hydrochloride
PubChem CID3072575
Molecular FormulaC14H22ClNOS
Molecular Weight287.86 g/mol
Exact Mass287.11
IUPAC Name4-(azepan-1-yl)-1-thiophen-2-ylbutan-1-one;hydrochloride
SMILESCl.O=C(CCCN1CCCCCC1)c1cccs1
InChIInChI=1S/C14H21NOS.ClH/c16-13(14-8-6-12-17-14)7-5-11-15-9-3-1-2-4-10-15;/h6,8,12H,1-5,7,9-11H2;1H
InChIKeyMLLRAYIDTVKIMZ-UHFFFAOYSA-N
XLogP4.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.86
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-1-thiophen-2-ylbutan-1-one;hydrochloride?
The IUPAC name of 4-(azepan-1-yl)-1-thiophen-2-ylbutan-1-one;hydrochloride (CID 3072575) is 4-(azepan-1-yl)-1-thiophen-2-ylbutan-1-one;hydrochloride.
What is the SMILES notation for 4-(azepan-1-yl)-1-thiophen-2-ylbutan-1-one;hydrochloride?
The canonical SMILES for 4-(azepan-1-yl)-1-thiophen-2-ylbutan-1-one;hydrochloride is Cl.O=C(CCCN1CCCCCC1)c1cccs1.
What is the InChIKey of 4-(azepan-1-yl)-1-thiophen-2-ylbutan-1-one;hydrochloride?
The InChIKey is MLLRAYIDTVKIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS.ClH/c16-13(14-8-6-12-17-14)7-5-11-15-9-3-1-2-4-10-15;/h6,8,12H,1-5,7,9-11H2;1H.
What are the key properties of 4-(azepan-1-yl)-1-thiophen-2-ylbutan-1-one;hydrochloride?
4-(azepan-1-yl)-1-thiophen-2-ylbutan-1-one;hydrochloride has a molecular weight of 287.86 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-1-thiophen-2-ylbutan-1-one;hydrochloride is sourced from PubChem (CID 3072575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).