1-(1,3-dioxolan-2-yl)-4-thiophen-3-ylbutan-2-one

C11H14O3S — CID 103543685

IUPAC1-(1,3-dioxolan-2-yl)-4-thiophen-3-ylbutan-2-one
SMILESO=C(CCc1ccsc1)CC1OCCO1
InChIInChI=1S/C11H14O3S/c12-10(7-11-13-4-5-14-11)2-1-9-3-6-15-8-9/h3,6,8,11H,1-2,4-5,7H2
InChIKeyDIRVVRDUFBTNGI-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.01
Rot. Bonds5

About 1-(1,3-dioxolan-2-yl)-4-thiophen-3-ylbutan-2-one

1-(1,3-dioxolan-2-yl)-4-thiophen-3-ylbutan-2-one (PubChem CID 103543685) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 1-(1,3-dioxolan-2-yl)-4-thiophen-3-ylbutan-2-one.

Molecular Properties

Compound Name1-(1,3-dioxolan-2-yl)-4-thiophen-3-ylbutan-2-one
PubChem CID103543685
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name1-(1,3-dioxolan-2-yl)-4-thiophen-3-ylbutan-2-one
SMILESO=C(CCc1ccsc1)CC1OCCO1
InChIInChI=1S/C11H14O3S/c12-10(7-11-13-4-5-14-11)2-1-9-3-6-15-8-9/h3,6,8,11H,1-2,4-5,7H2
InChIKeyDIRVVRDUFBTNGI-UHFFFAOYSA-N
XLogP2.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-thiophen-3-ylethyl)-1,3-dioxolane
CID 71386496
1-(thian-4-yl)-4-thiophen-3-ylbutan-2-one
CID 105099932
1-(cyclopropylamino)-5-thiophen-3-ylpentan-3-one
CID 116559357
1-cyclobutyl-3-thiophen-3-ylpropan-1-one
CID 64981798
1-(5-methyloxolan-3-yl)-3-thiophen-3-ylpropan-1-one
CID 114972104
(2S)-4-(3-thiophen-3-ylpropanoyl)morpholine-2-carboxylic acid
CID 124700575
1-(4-ethylmorpholin-2-yl)-3-thiophen-3-ylpropan-1-one
CID 79665999
1-(4-methylpyrrolidin-3-yl)-3-thiophen-3-ylpropan-1-one
CID 116572594
1-(2-aminoethoxy)-4-thiophen-3-ylbutan-2-one
CID 116590981
1-(1,4-dioxan-2-yl)-2-thiophen-3-ylethanone
CID 62805450
1-(4,4-dimethylcyclohexyl)-3-thiophen-3-ylpropan-1-one
CID 65390404
1-[(2S)-2-benzylmorpholin-4-yl]-3-thiophen-3-ylpropan-1-one
CID 25447592

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxolan-2-yl)-4-thiophen-3-ylbutan-2-one?
The IUPAC name of 1-(1,3-dioxolan-2-yl)-4-thiophen-3-ylbutan-2-one (CID 103543685) is 1-(1,3-dioxolan-2-yl)-4-thiophen-3-ylbutan-2-one.
What is the SMILES notation for 1-(1,3-dioxolan-2-yl)-4-thiophen-3-ylbutan-2-one?
The canonical SMILES for 1-(1,3-dioxolan-2-yl)-4-thiophen-3-ylbutan-2-one is O=C(CCc1ccsc1)CC1OCCO1.
What is the InChIKey of 1-(1,3-dioxolan-2-yl)-4-thiophen-3-ylbutan-2-one?
The InChIKey is DIRVVRDUFBTNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c12-10(7-11-13-4-5-14-11)2-1-9-3-6-15-8-9/h3,6,8,11H,1-2,4-5,7H2.
What are the key properties of 1-(1,3-dioxolan-2-yl)-4-thiophen-3-ylbutan-2-one?
1-(1,3-dioxolan-2-yl)-4-thiophen-3-ylbutan-2-one has a molecular weight of 226.30 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxolan-2-yl)-4-thiophen-3-ylbutan-2-one is sourced from PubChem (CID 103543685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).