2-[(3-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone

C14H18O3S — CID 104756207

IUPAC2-[(3-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone
SMILESCc1cccc(CS(=O)CC(=O)C2CCOC2)c1
InChIInChI=1S/C14H18O3S/c1-11-3-2-4-12(7-11)9-18(16)10-14(15)13-5-6-17-8-13/h2-4,7,13H,5-6,8-10H2,1H3
InChIKeyBWAKVICXVWBDJU-UHFFFAOYSA-N
MW266.36 g/mol
LogP1.85
Rot. Bonds5

About 2-[(3-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone

2-[(3-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone (PubChem CID 104756207) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone
PubChem CID104756207
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name2-[(3-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone
SMILESCc1cccc(CS(=O)CC(=O)C2CCOC2)c1
InChIInChI=1S/C14H18O3S/c1-11-3-2-4-12(7-11)9-18(16)10-14(15)13-5-6-17-8-13/h2-4,7,13H,5-6,8-10H2,1H3
InChIKeyBWAKVICXVWBDJU-UHFFFAOYSA-N
XLogP1.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(3-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone
CID 104756209
2-(2,5-dimethylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone
CID 104756231
2-(3-methylphenyl)sulfanyl-1-(oxolan-3-yl)ethanone
CID 66087155
2-(2-methylphenyl)sulfinyl-1-(oxolan-3-yl)ethanone
CID 104756299
1-[(3-methylphenyl)methylsulfinyl]butan-2-one
CID 64637584
2-(N-ethyl-3-methylanilino)-1-(oxolan-3-yl)ethanone
CID 113448721
N-[(3-methylphenyl)methyl]oxane-4-carboxamide
CID 30797255
N-(5-methyl-1,2-oxazol-3-yl)-2-[(3-methylphenyl)methylsulfinyl]acetamide
CID 154772767
1-(3,4-dimethylphenyl)-2-[(3-methylphenyl)methylsulfinyl]ethanone
CID 64637394
2-(3-methylphenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 62314981
1-(3-methylphenyl)-3-(oxan-4-yl)propan-2-one
CID 55096319
2-(3-methylphenyl)-1-(oxolan-3-yl)ethanol
CID 63018675

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone?
The IUPAC name of 2-[(3-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone (CID 104756207) is 2-[(3-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone is Cc1cccc(CS(=O)CC(=O)C2CCOC2)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone?
The InChIKey is BWAKVICXVWBDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-11-3-2-4-12(7-11)9-18(16)10-14(15)13-5-6-17-8-13/h2-4,7,13H,5-6,8-10H2,1H3.
What are the key properties of 2-[(3-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone?
2-[(3-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone has a molecular weight of 266.36 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone is sourced from PubChem (CID 104756207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).