3-butoxy-1-thiophen-3-ylpropan-1-one

C11H16O2S — CID 115001826

IUPAC3-butoxy-1-thiophen-3-ylpropan-1-one
SMILESCCCCOCCC(=O)c1ccsc1
InChIInChI=1S/C11H16O2S/c1-2-3-6-13-7-4-11(12)10-5-8-14-9-10/h5,8-9H,2-4,6-7H2,1H3
InChIKeySOJNBWDYNYKDDS-UHFFFAOYSA-N
MW212.31 g/mol
LogP3.14
Rot. Bonds7

About 3-butoxy-1-thiophen-3-ylpropan-1-one

3-butoxy-1-thiophen-3-ylpropan-1-one (PubChem CID 115001826) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 3-butoxy-1-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name3-butoxy-1-thiophen-3-ylpropan-1-one
PubChem CID115001826
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name3-butoxy-1-thiophen-3-ylpropan-1-one
SMILESCCCCOCCC(=O)c1ccsc1
InChIInChI=1S/C11H16O2S/c1-2-3-6-13-7-4-11(12)10-5-8-14-9-10/h5,8-9H,2-4,6-7H2,1H3
InChIKeySOJNBWDYNYKDDS-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-1-(4-methoxyphenyl)propan-1-one
CID 115002247
N-[9-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]nonyl]thiophene-3-carboxamide
CID 171471382
3-heptoxy-1-phenylpropan-1-one
CID 116692052
1-(4-butoxyphenyl)-3-thiophen-3-ylpropan-1-one
CID 105099876
(2E)-2-ethylidene-1-thiophen-3-ylpentan-1-one
CID 125485859
3-butoxy-1-(2-methoxyphenyl)propan-1-one
CID 55096402
2-hydroxy-2-methyl-1-thiophen-3-ylbutan-1-one
CID 103446763
1-(4-ethylphenyl)-3-propoxypropan-1-one
CID 105085935
N-[3-(2-bromoethoxy)propyl]thiophene-3-carboxamide
CID 106307182
3-butoxy-1-(5-fluoro-2-methylphenyl)propan-1-one
CID 115002060
4-pentoxy-1-thiophen-2-ylbutan-1-one
CID 43793850
1-(4-fluorophenyl)-4-heptoxybutan-1-one
CID 43793694

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-1-thiophen-3-ylpropan-1-one?
The IUPAC name of 3-butoxy-1-thiophen-3-ylpropan-1-one (CID 115001826) is 3-butoxy-1-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 3-butoxy-1-thiophen-3-ylpropan-1-one?
The canonical SMILES for 3-butoxy-1-thiophen-3-ylpropan-1-one is CCCCOCCC(=O)c1ccsc1.
What is the InChIKey of 3-butoxy-1-thiophen-3-ylpropan-1-one?
The InChIKey is SOJNBWDYNYKDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-2-3-6-13-7-4-11(12)10-5-8-14-9-10/h5,8-9H,2-4,6-7H2,1H3.
What are the key properties of 3-butoxy-1-thiophen-3-ylpropan-1-one?
3-butoxy-1-thiophen-3-ylpropan-1-one has a molecular weight of 212.31 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-1-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 115001826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).