2-(3-methoxyphenyl)-1-(thiolan-3-yl)ethanone

C13H16O2S — CID 105088554

IUPAC2-(3-methoxyphenyl)-1-(thiolan-3-yl)ethanone
SMILESCOc1cccc(CC(=O)C2CCSC2)c1
InChIInChI=1S/C13H16O2S/c1-15-12-4-2-3-10(7-12)8-13(14)11-5-6-16-9-11/h2-4,7,11H,5-6,8-9H2,1H3
InChIKeyRTYQLQHORIGRJJ-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.56
Rot. Bonds4

About 2-(3-methoxyphenyl)-1-(thiolan-3-yl)ethanone

2-(3-methoxyphenyl)-1-(thiolan-3-yl)ethanone (PubChem CID 105088554) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-(thiolan-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-(thiolan-3-yl)ethanone
PubChem CID105088554
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name2-(3-methoxyphenyl)-1-(thiolan-3-yl)ethanone
SMILESCOc1cccc(CC(=O)C2CCSC2)c1
InChIInChI=1S/C13H16O2S/c1-15-12-4-2-3-10(7-12)8-13(14)11-5-6-16-9-11/h2-4,7,11H,5-6,8-9H2,1H3
InChIKeyRTYQLQHORIGRJJ-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azepan-2-yl)-2-(3-methoxyphenyl)ethanone
CID 116582555
4-[(3-methoxyphenyl)methyl]thiomorpholine-3-carboxylic acid
CID 82906012
1-[2-(aminomethyl)cyclohexyl]-2-(3-methoxyphenyl)ethanone
CID 116584559
N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 16618770
1-cyclopropyl-2-[(3-methoxyphenyl)methoxy]ethanone
CID 63907495
1-cyclopropyl-4-(3-methoxyphenyl)butan-1-one
CID 64504307
2-(3-methoxyphenyl)-N-[4-(methylamino)cyclohexyl]acetamide
CID 43653164
2-[3-(3-methoxyphenoxy)phenyl]acetic acid
CID 19421788
1-cyclohexyl-3-(3-methoxyphenyl)propan-2-one
CID 61077701
1-cyclopropyl-2-[(3-methoxyphenyl)methyl-methylamino]ethanone
CID 63912379
1-(1,4-dimethylpiperazin-2-yl)-2-(3-methoxyphenyl)ethanone
CID 79659383
N-[2-(3-methoxyphenyl)-1-(thiolan-3-yl)ethyl]propan-1-amine
CID 105133765

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-(thiolan-3-yl)ethanone?
The IUPAC name of 2-(3-methoxyphenyl)-1-(thiolan-3-yl)ethanone (CID 105088554) is 2-(3-methoxyphenyl)-1-(thiolan-3-yl)ethanone.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-(thiolan-3-yl)ethanone?
The canonical SMILES for 2-(3-methoxyphenyl)-1-(thiolan-3-yl)ethanone is COc1cccc(CC(=O)C2CCSC2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-(thiolan-3-yl)ethanone?
The InChIKey is RTYQLQHORIGRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-15-12-4-2-3-10(7-12)8-13(14)11-5-6-16-9-11/h2-4,7,11H,5-6,8-9H2,1H3.
What are the key properties of 2-(3-methoxyphenyl)-1-(thiolan-3-yl)ethanone?
2-(3-methoxyphenyl)-1-(thiolan-3-yl)ethanone has a molecular weight of 236.34 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-(thiolan-3-yl)ethanone is sourced from PubChem (CID 105088554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).