1-[4-methoxy-3-(thietan-3-yloxy)phenyl]propan-2-one

C13H16O3S — CID 115005223

IUPAC1-[4-methoxy-3-(thietan-3-yloxy)phenyl]propan-2-one
SMILESCOc1ccc(CC(C)=O)cc1OC1CSC1
InChIInChI=1S/C13H16O3S/c1-9(14)5-10-3-4-12(15-2)13(6-10)16-11-7-17-8-11/h3-4,6,11H,5,7-8H2,1-2H3
InChIKeyXJFJXUPFGBQQKJ-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.32
Rot. Bonds5

About 1-[4-methoxy-3-(thietan-3-yloxy)phenyl]propan-2-one

1-[4-methoxy-3-(thietan-3-yloxy)phenyl]propan-2-one (PubChem CID 115005223) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 1-[4-methoxy-3-(thietan-3-yloxy)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-methoxy-3-(thietan-3-yloxy)phenyl]propan-2-one
PubChem CID115005223
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name1-[4-methoxy-3-(thietan-3-yloxy)phenyl]propan-2-one
SMILESCOc1ccc(CC(C)=O)cc1OC1CSC1
InChIInChI=1S/C13H16O3S/c1-9(14)5-10-3-4-12(15-2)13(6-10)16-11-7-17-8-11/h3-4,6,11H,5,7-8H2,1-2H3
InChIKeyXJFJXUPFGBQQKJ-UHFFFAOYSA-N
XLogP2.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-methoxy-3-(oxan-3-yloxy)phenyl]propan-2-one
CID 117415306
3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-2-methylpropanoic acid
CID 117453816
2-[4-methoxy-3-(oxetan-3-yloxy)phenyl]acetic acid
CID 115004769
1-[4-methoxy-3-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxylic acid
CID 117450144
2-[3-methoxy-4-(thietan-3-yloxy)phenyl]-N-methylethanamine
CID 115005291
1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]ethanone
CID 115005229
O-[[4-methoxy-3-(thian-3-yloxy)phenyl]methyl]hydroxylamine
CID 117426919
1-[4-methoxy-3-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid
CID 117493405
1-(4-tert-butyl-3-methoxyphenyl)propan-2-one
CID 58452209
N-methoxy-1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]methanamine
CID 117426802
2-(3-cyclopropyloxy-4-methoxyphenyl)ethanol
CID 117297599
3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-3-methylbutanoic acid
CID 117477703

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(thietan-3-yloxy)phenyl]propan-2-one?
The IUPAC name of 1-[4-methoxy-3-(thietan-3-yloxy)phenyl]propan-2-one (CID 115005223) is 1-[4-methoxy-3-(thietan-3-yloxy)phenyl]propan-2-one.
What is the SMILES notation for 1-[4-methoxy-3-(thietan-3-yloxy)phenyl]propan-2-one?
The canonical SMILES for 1-[4-methoxy-3-(thietan-3-yloxy)phenyl]propan-2-one is COc1ccc(CC(C)=O)cc1OC1CSC1.
What is the InChIKey of 1-[4-methoxy-3-(thietan-3-yloxy)phenyl]propan-2-one?
The InChIKey is XJFJXUPFGBQQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-9(14)5-10-3-4-12(15-2)13(6-10)16-11-7-17-8-11/h3-4,6,11H,5,7-8H2,1-2H3.
What are the key properties of 1-[4-methoxy-3-(thietan-3-yloxy)phenyl]propan-2-one?
1-[4-methoxy-3-(thietan-3-yloxy)phenyl]propan-2-one has a molecular weight of 252.33 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(thietan-3-yloxy)phenyl]propan-2-one is sourced from PubChem (CID 115005223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).