2-(1,3-benzodioxol-5-yloxy)-1-(5-chlorothiophen-2-yl)propan-1-one

C14H11ClO4S — CID 43799201

IUPAC2-(1,3-benzodioxol-5-yloxy)-1-(5-chlorothiophen-2-yl)propan-1-one
SMILESCC(Oc1ccc2c(c1)OCO2)C(=O)c1ccc(Cl)s1
InChIInChI=1S/C14H11ClO4S/c1-8(14(16)12-4-5-13(15)20-12)19-9-2-3-10-11(6-9)18-7-17-10/h2-6,8H,7H2,1H3
InChIKeyHAWYLYHXAAHOGD-UHFFFAOYSA-N
MW310.76 g/mol
LogP3.78
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yloxy)-1-(5-chlorothiophen-2-yl)propan-1-one

2-(1,3-benzodioxol-5-yloxy)-1-(5-chlorothiophen-2-yl)propan-1-one (PubChem CID 43799201) has the molecular formula C14H11ClO4S and a molecular weight of 310.76 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-1-(5-chlorothiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-1-(5-chlorothiophen-2-yl)propan-1-one
PubChem CID43799201
Molecular FormulaC14H11ClO4S
Molecular Weight310.76 g/mol
Exact Mass310.01
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-1-(5-chlorothiophen-2-yl)propan-1-one
SMILESCC(Oc1ccc2c(c1)OCO2)C(=O)c1ccc(Cl)s1
InChIInChI=1S/C14H11ClO4S/c1-8(14(16)12-4-5-13(15)20-12)19-9-2-3-10-11(6-9)18-7-17-10/h2-6,8H,7H2,1H3
InChIKeyHAWYLYHXAAHOGD-UHFFFAOYSA-N
XLogP3.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yloxy)-1-(4-fluorophenyl)propan-1-one
CID 43413295
(3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one
CID 6934005
2-(4-bromo-3,5-dimethylphenoxy)-1-(5-chlorothiophen-2-yl)propan-1-one
CID 107725139
methyl 2-(1,3-benzodioxol-5-yloxy)propanoate
CID 4507465
2-(1,3-benzodioxol-5-yloxy)-N,N-diethylpropanamide
CID 45147826
2-(1,3-benzodioxol-5-yloxy)-N-(3,4-dichlorophenyl)propanamide
CID 45147837
1,3-benzodioxol-5-yl 1-chloroethyl carbonate
CID 86731843
1,3-benzodioxol-5-yl (2R)-2-phenoxypropanoate
CID 8766447
(3R)-3-(1,3-benzodioxol-5-yloxy)butanoic acid
CID 93105125
2-(3-chlorophenoxy)-1-(5-methylthiophen-2-yl)propan-1-one
CID 105111629
2-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17475615
2-(1,3-benzodioxol-5-yloxy)-N-cyclohexylpropanamide
CID 45147830

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-1-(5-chlorothiophen-2-yl)propan-1-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-1-(5-chlorothiophen-2-yl)propan-1-one (CID 43799201) is 2-(1,3-benzodioxol-5-yloxy)-1-(5-chlorothiophen-2-yl)propan-1-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-1-(5-chlorothiophen-2-yl)propan-1-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-1-(5-chlorothiophen-2-yl)propan-1-one is CC(Oc1ccc2c(c1)OCO2)C(=O)c1ccc(Cl)s1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-1-(5-chlorothiophen-2-yl)propan-1-one?
The InChIKey is HAWYLYHXAAHOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO4S/c1-8(14(16)12-4-5-13(15)20-12)19-9-2-3-10-11(6-9)18-7-17-10/h2-6,8H,7H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-1-(5-chlorothiophen-2-yl)propan-1-one?
2-(1,3-benzodioxol-5-yloxy)-1-(5-chlorothiophen-2-yl)propan-1-one has a molecular weight of 310.76 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-1-(5-chlorothiophen-2-yl)propan-1-one is sourced from PubChem (CID 43799201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).