2-methylsulfinyl-1-(4-prop-1-enoxyphenyl)ethanone

C12H14O3S — CID 54189818

IUPAC2-methylsulfinyl-1-(4-prop-1-enoxyphenyl)ethanone
SMILESCC=COc1ccc(C(=O)CS(C)=O)cc1
InChIInChI=1S/C12H14O3S/c1-3-8-15-11-6-4-10(5-7-11)12(13)9-16(2)14/h3-8H,9H2,1-2H3
InChIKeyPHSOAEDNMDPVPG-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.16
Rot. Bonds5

About 2-methylsulfinyl-1-(4-prop-1-enoxyphenyl)ethanone

2-methylsulfinyl-1-(4-prop-1-enoxyphenyl)ethanone (PubChem CID 54189818) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-methylsulfinyl-1-(4-prop-1-enoxyphenyl)ethanone.

Molecular Properties

Compound Name2-methylsulfinyl-1-(4-prop-1-enoxyphenyl)ethanone
PubChem CID54189818
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name2-methylsulfinyl-1-(4-prop-1-enoxyphenyl)ethanone
SMILESCC=COc1ccc(C(=O)CS(C)=O)cc1
InChIInChI=1S/C12H14O3S/c1-3-8-15-11-6-4-10(5-7-11)12(13)9-16(2)14/h3-8H,9H2,1-2H3
InChIKeyPHSOAEDNMDPVPG-UHFFFAOYSA-N
XLogP2.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4'-Methoxyacetophenone
CID 7476
4-Methoxybenzaldehyde
CID 31244
4'-Methoxychalcone
CID 641818
1-(4-Methoxy-phenyl)-2-phenyl-ethane-1,2-dione
CID 31494
4-Methoxybenzophenone
CID 69146
p-Ethoxyacetophenone
CID 72872
4,4'-Dimethoxychalcone
CID 5377817
4-Propanoylanisole
CID 67144
1-(4-Methoxy-3-methylphenyl)ethan-1-one
CID 24806
p-Anisoylcyclopropane
CID 81580
4'-Methoxy-2-(phenylsulfonyl)acetophenone
CID 4271571
1-[4-(Benzyloxy)phenyl]ethan-1-one
CID 245226

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfinyl-1-(4-prop-1-enoxyphenyl)ethanone?
The IUPAC name of 2-methylsulfinyl-1-(4-prop-1-enoxyphenyl)ethanone (CID 54189818) is 2-methylsulfinyl-1-(4-prop-1-enoxyphenyl)ethanone.
What is the SMILES notation for 2-methylsulfinyl-1-(4-prop-1-enoxyphenyl)ethanone?
The canonical SMILES for 2-methylsulfinyl-1-(4-prop-1-enoxyphenyl)ethanone is CC=COc1ccc(C(=O)CS(C)=O)cc1.
What is the InChIKey of 2-methylsulfinyl-1-(4-prop-1-enoxyphenyl)ethanone?
The InChIKey is PHSOAEDNMDPVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-3-8-15-11-6-4-10(5-7-11)12(13)9-16(2)14/h3-8H,9H2,1-2H3.
What are the key properties of 2-methylsulfinyl-1-(4-prop-1-enoxyphenyl)ethanone?
2-methylsulfinyl-1-(4-prop-1-enoxyphenyl)ethanone has a molecular weight of 238.31 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfinyl-1-(4-prop-1-enoxyphenyl)ethanone is sourced from PubChem (CID 54189818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).