4-(1,3-benzodioxol-5-ylmethoxy)-1-thiophen-2-ylbutan-1-one

C16H16O4S — CID 62031244

IUPAC4-(1,3-benzodioxol-5-ylmethoxy)-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCOCc1ccc2c(c1)OCO2)c1cccs1
InChIInChI=1S/C16H16O4S/c17-13(16-4-2-8-21-16)3-1-7-18-10-12-5-6-14-15(9-12)20-11-19-14/h2,4-6,8-9H,1,3,7,10-11H2
InChIKeyZKDJWNBCRSRBSR-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.66
Rot. Bonds7

About 4-(1,3-benzodioxol-5-ylmethoxy)-1-thiophen-2-ylbutan-1-one

4-(1,3-benzodioxol-5-ylmethoxy)-1-thiophen-2-ylbutan-1-one (PubChem CID 62031244) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethoxy)-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethoxy)-1-thiophen-2-ylbutan-1-one
PubChem CID62031244
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name4-(1,3-benzodioxol-5-ylmethoxy)-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCOCc1ccc2c(c1)OCO2)c1cccs1
InChIInChI=1S/C16H16O4S/c17-13(16-4-2-8-21-16)3-1-7-18-10-12-5-6-14-15(9-12)20-11-19-14/h2,4-6,8-9H,1,3,7,10-11H2
InChIKeyZKDJWNBCRSRBSR-UHFFFAOYSA-N
XLogP3.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-4-thiophen-2-ylbutyl) 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883044
4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-thiophen-2-ylbutan-1-one
CID 104563857
4-(2-propoxyethoxy)-1-thiophen-2-ylbutan-1-one
CID 63686952
4-pentoxy-1-thiophen-2-ylbutan-1-one
CID 43793850
N-[4-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropoxy]phenyl]thiophene-2-carboxamide
CID 34531738
5-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine
CID 54966297
5-[2-(trideuteriomethoxy)ethoxymethyl]-1,3-benzodioxole
CID 171395116
3-(1,3-benzodioxol-5-ylimino)-1-thiophen-2-ylpropan-1-one
CID 91896852
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
4-pent-4-enoxy-1-thiophen-2-ylbutan-1-one
CID 79113092
3-(1,3-benzodioxol-5-ylmethoxy)-N-ethylpropan-1-amine
CID 62445902
2-(1,3-benzodioxol-5-ylmethoxy)-1-cyclopropylethanone
CID 63906029

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethoxy)-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethoxy)-1-thiophen-2-ylbutan-1-one (CID 62031244) is 4-(1,3-benzodioxol-5-ylmethoxy)-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethoxy)-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethoxy)-1-thiophen-2-ylbutan-1-one is O=C(CCCOCc1ccc2c(c1)OCO2)c1cccs1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethoxy)-1-thiophen-2-ylbutan-1-one?
The InChIKey is ZKDJWNBCRSRBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c17-13(16-4-2-8-21-16)3-1-7-18-10-12-5-6-14-15(9-12)20-11-19-14/h2,4-6,8-9H,1,3,7,10-11H2.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethoxy)-1-thiophen-2-ylbutan-1-one?
4-(1,3-benzodioxol-5-ylmethoxy)-1-thiophen-2-ylbutan-1-one has a molecular weight of 304.37 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethoxy)-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 62031244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).