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

C14H18O3S — CID 117420326

IUPAC1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propan-2-one
SMILESCOc1cccc(CC(C)=O)c1OC1CCSC1
InChIInChI=1S/C14H18O3S/c1-10(15)8-11-4-3-5-13(16-2)14(11)17-12-6-7-18-9-12/h3-5,12H,6-9H2,1-2H3
InChIKeyLCYMOAVWVUKMAT-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.71
Rot. Bonds5

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

1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propan-2-one (PubChem CID 117420326) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propan-2-one
PubChem CID117420326
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propan-2-one
SMILESCOc1cccc(CC(C)=O)c1OC1CCSC1
InChIInChI=1S/C14H18O3S/c1-10(15)8-11-4-3-5-13(16-2)14(11)17-12-6-7-18-9-12/h3-5,12H,6-9H2,1-2H3
InChIKeyLCYMOAVWVUKMAT-UHFFFAOYSA-N
XLogP2.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-methoxy-2-(thiolan-3-yloxy)phenyl]acetic acid
CID 117424669
3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid
CID 117453883
2-[3-methoxy-2-(thian-4-yloxy)phenyl]acetic acid
CID 117453873
1-[[3-methoxy-2-(thiolan-3-yloxy)phenyl]methyl]cyclopropan-1-amine
CID 117448469
3-amino-3-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propanoic acid
CID 117478973
2-amino-1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]ethanol
CID 117426819
4-[2-methoxy-3-(thiolan-3-yloxy)phenyl]butanoic acid
CID 117477685
3-[3-methoxy-2-(thian-4-yloxy)phenyl]propan-1-amine
CID 117451966
1-[3-methoxy-2-(thian-3-yloxy)phenyl]-2-(methylamino)ethanone
CID 117476144
1-(2-ethoxy-3-methoxyphenyl)propan-2-one
CID 13306100
1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]cyclobutan-1-amine
CID 117448431
2-cyclopentyloxy-1-ethyl-3-methoxybenzene
CID 90711986

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propan-2-one?
The IUPAC name of 1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propan-2-one (CID 117420326) is 1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propan-2-one.
What is the SMILES notation for 1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propan-2-one?
The canonical SMILES for 1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propan-2-one is COc1cccc(CC(C)=O)c1OC1CCSC1.
What is the InChIKey of 1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propan-2-one?
The InChIKey is LCYMOAVWVUKMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-10(15)8-11-4-3-5-13(16-2)14(11)17-12-6-7-18-9-12/h3-5,12H,6-9H2,1-2H3.
What are the key properties of 1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propan-2-one?
1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propan-2-one has a molecular weight of 266.36 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-2-(thiolan-3-yloxy)phenyl]propan-2-one is sourced from PubChem (CID 117420326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).