1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]propan-1-one

C18H18O2S — CID 79206702

IUPAC1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC2CSc3ccccc32)cc1
InChIInChI=1S/C18H18O2S/c1-2-17(19)13-7-9-15(10-8-13)20-11-14-12-21-18-6-4-3-5-16(14)18/h3-10,14H,2,11-12H2,1H3
InChIKeyVZUWTMLLRRYTIO-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.55
Rot. Bonds5

About 1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]propan-1-one

1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]propan-1-one (PubChem CID 79206702) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]propan-1-one
PubChem CID79206702
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Name1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC2CSc3ccccc32)cc1
InChIInChI=1S/C18H18O2S/c1-2-17(19)13-7-9-15(10-8-13)20-11-14-12-21-18-6-4-3-5-16(14)18/h3-10,14H,2,11-12H2,1H3
InChIKeyVZUWTMLLRRYTIO-UHFFFAOYSA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-(bromomethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene
CID 79220646
1-[4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]propan-1-one
CID 79227434
1-[4-(cyclobutylmethoxy)phenyl]propan-1-one
CID 65459422
1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-2-fluorophenyl]ethanamine
CID 107716339
1-[4-(oxolan-2-ylmethoxy)phenyl]propan-1-one
CID 24702536
7-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)quinoline
CID 107314478
3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid
CID 79206798
2-(4-propanoylphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2542209
[2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-4-methoxyphenyl]methanamine
CID 79205890
(1R)-1-[5-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]ethanol
CID 79215174
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanol
CID 124511720
3-chloro-4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzenecarbothioamide
CID 79206503

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]propan-1-one?
The IUPAC name of 1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]propan-1-one (CID 79206702) is 1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]propan-1-one?
The canonical SMILES for 1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]propan-1-one is CCC(=O)c1ccc(OCC2CSc3ccccc32)cc1.
What is the InChIKey of 1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]propan-1-one?
The InChIKey is VZUWTMLLRRYTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S/c1-2-17(19)13-7-9-15(10-8-13)20-11-14-12-21-18-6-4-3-5-16(14)18/h3-10,14H,2,11-12H2,1H3.
What are the key properties of 1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]propan-1-one?
1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]propan-1-one has a molecular weight of 298.41 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]propan-1-one is sourced from PubChem (CID 79206702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).