1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]ethanone

C13H16O3S — CID 115005229

IUPAC1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1OC1CCSC1
InChIInChI=1S/C13H16O3S/c1-9(14)10-3-4-12(15-2)13(7-10)16-11-5-6-17-8-11/h3-4,7,11H,5-6,8H2,1-2H3
InChIKeyGBIUKVNWBARHJQ-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.78
Rot. Bonds4

About 1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]ethanone

1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]ethanone (PubChem CID 115005229) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]ethanone
PubChem CID115005229
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1OC1CCSC1
InChIInChI=1S/C13H16O3S/c1-9(14)10-3-4-12(15-2)13(7-10)16-11-5-6-17-8-11/h3-4,7,11H,5-6,8H2,1-2H3
InChIKeyGBIUKVNWBARHJQ-UHFFFAOYSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanone
CID 117428990
3-methoxy-4-(thian-4-yloxy)benzoic acid
CID 117424675
3-(3-cyclopentyloxy-4-methoxyphenoxy)thiolane
CID 54051330
2-[4-methoxy-3-(thiolan-3-yloxy)phenyl]propan-1-ol
CID 117424833
N-methoxy-1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]methanamine
CID 117426802
1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]propan-2-amine
CID 117422381
3-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-3-methylbutanoic acid
CID 117495401
1-[4-methoxy-3-(thietan-3-yloxy)phenyl]propan-2-one
CID 115005223
4-amino-4-[3-methoxy-4-(thiolan-3-yloxy)phenyl]butanoic acid
CID 117496275
benzamide;3-cyclopentyloxy-4-methoxybenzamide
CID 18691056
1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propan-2-one
CID 117420326
4-methoxy-3-piperidin-4-yloxybenzoic acid
CID 117053793

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]ethanone?
The IUPAC name of 1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]ethanone (CID 115005229) is 1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]ethanone.
What is the SMILES notation for 1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]ethanone?
The canonical SMILES for 1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]ethanone is COc1ccc(C(C)=O)cc1OC1CCSC1.
What is the InChIKey of 1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]ethanone?
The InChIKey is GBIUKVNWBARHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-9(14)10-3-4-12(15-2)13(7-10)16-11-5-6-17-8-11/h3-4,7,11H,5-6,8H2,1-2H3.
What are the key properties of 1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]ethanone?
1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]ethanone has a molecular weight of 252.33 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]ethanone is sourced from PubChem (CID 115005229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).