1-(4-methoxythiophen-2-yl)-5-(oxan-4-yl)pentan-1-one

C15H22O3S — CID 114193018

IUPAC1-(4-methoxythiophen-2-yl)-5-(oxan-4-yl)pentan-1-one
SMILESCOc1csc(C(=O)CCCCC2CCOCC2)c1
InChIInChI=1S/C15H22O3S/c1-17-13-10-15(19-11-13)14(16)5-3-2-4-12-6-8-18-9-7-12/h10-12H,2-9H2,1H3
InChIKeyYEGJQXGSVUIURX-UHFFFAOYSA-N
MW282.40 g/mol
LogP3.93
Rot. Bonds7

About 1-(4-methoxythiophen-2-yl)-5-(oxan-4-yl)pentan-1-one

1-(4-methoxythiophen-2-yl)-5-(oxan-4-yl)pentan-1-one (PubChem CID 114193018) has the molecular formula C15H22O3S and a molecular weight of 282.40 g/mol. Its IUPAC name is 1-(4-methoxythiophen-2-yl)-5-(oxan-4-yl)pentan-1-one.

Molecular Properties

Compound Name1-(4-methoxythiophen-2-yl)-5-(oxan-4-yl)pentan-1-one
PubChem CID114193018
Molecular FormulaC15H22O3S
Molecular Weight282.40 g/mol
Exact Mass282.13
IUPAC Name1-(4-methoxythiophen-2-yl)-5-(oxan-4-yl)pentan-1-one
SMILESCOc1csc(C(=O)CCCCC2CCOCC2)c1
InChIInChI=1S/C15H22O3S/c1-17-13-10-15(19-11-13)14(16)5-3-2-4-12-6-8-18-9-7-12/h10-12H,2-9H2,1H3
InChIKeyYEGJQXGSVUIURX-UHFFFAOYSA-N
XLogP3.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxythiophen-2-yl)-5-(oxan-4-yl)pentan-1-one?
The IUPAC name of 1-(4-methoxythiophen-2-yl)-5-(oxan-4-yl)pentan-1-one (CID 114193018) is 1-(4-methoxythiophen-2-yl)-5-(oxan-4-yl)pentan-1-one.
What is the SMILES notation for 1-(4-methoxythiophen-2-yl)-5-(oxan-4-yl)pentan-1-one?
The canonical SMILES for 1-(4-methoxythiophen-2-yl)-5-(oxan-4-yl)pentan-1-one is COc1csc(C(=O)CCCCC2CCOCC2)c1.
What is the InChIKey of 1-(4-methoxythiophen-2-yl)-5-(oxan-4-yl)pentan-1-one?
The InChIKey is YEGJQXGSVUIURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-17-13-10-15(19-11-13)14(16)5-3-2-4-12-6-8-18-9-7-12/h10-12H,2-9H2,1H3.
What are the key properties of 1-(4-methoxythiophen-2-yl)-5-(oxan-4-yl)pentan-1-one?
1-(4-methoxythiophen-2-yl)-5-(oxan-4-yl)pentan-1-one has a molecular weight of 282.40 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxythiophen-2-yl)-5-(oxan-4-yl)pentan-1-one is sourced from PubChem (CID 114193018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).