1-(3,4-dimethylphenyl)-2-(3-methoxypropylsulfinyl)propan-1-one

C15H22O3S — CID 64636268

IUPAC1-(3,4-dimethylphenyl)-2-(3-methoxypropylsulfinyl)propan-1-one
SMILESCOCCCS(=O)C(C)C(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C15H22O3S/c1-11-6-7-14(10-12(11)2)15(16)13(3)19(17)9-5-8-18-4/h6-7,10,13H,5,8-9H2,1-4H3
InChIKeyFFRCAZUORYCBFU-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.66
Rot. Bonds7

About 1-(3,4-dimethylphenyl)-2-(3-methoxypropylsulfinyl)propan-1-one

1-(3,4-dimethylphenyl)-2-(3-methoxypropylsulfinyl)propan-1-one (PubChem CID 64636268) has the molecular formula C15H22O3S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-(3-methoxypropylsulfinyl)propan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-(3-methoxypropylsulfinyl)propan-1-one
PubChem CID64636268
Molecular FormulaC15H22O3S
Molecular Weight282.41 g/mol
Exact Mass282.13
IUPAC Name1-(3,4-dimethylphenyl)-2-(3-methoxypropylsulfinyl)propan-1-one
SMILESCOCCCS(=O)C(C)C(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C15H22O3S/c1-11-6-7-14(10-12(11)2)15(16)13(3)19(17)9-5-8-18-4/h6-7,10,13H,5,8-9H2,1-4H3
InChIKeyFFRCAZUORYCBFU-UHFFFAOYSA-N
XLogP2.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethylphenyl)-2-(2-methylbutylsulfinyl)propan-1-one
CID 107767829
2-amino-1-(3,4-dimethylphenyl)-4-methoxybutan-1-one
CID 116567299
N-[(2R)-1-methoxypropan-2-yl]-3,4-dimethylbenzamide
CID 5390617
2-[(3,4-dimethylbenzoyl)amino]-5-methoxypentanoic acid
CID 81077142
1-(3,4-dimethylphenyl)-2-[ethyl(methyl)amino]propan-1-one
CID 43794892
methyl (2R)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798268
methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798267
1-(3,4-dimethylphenyl)-2-pent-4-enoxypropan-1-one
CID 79114538
1-(3,4-dimethylphenyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]propan-1-one
CID 79390731
1-(3,4-dimethylphenyl)-2-hydroxy-2-nitroethanone
CID 57115544
2-(3,4-dimethylphenoxy)-1-(3,4-dimethylphenyl)propan-1-one
CID 43412320
N-(2-methoxyethyl)-N,3,4-trimethylbenzamide
CID 130399829

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-(3-methoxypropylsulfinyl)propan-1-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-(3-methoxypropylsulfinyl)propan-1-one (CID 64636268) is 1-(3,4-dimethylphenyl)-2-(3-methoxypropylsulfinyl)propan-1-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-(3-methoxypropylsulfinyl)propan-1-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-(3-methoxypropylsulfinyl)propan-1-one is COCCCS(=O)C(C)C(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-(3-methoxypropylsulfinyl)propan-1-one?
The InChIKey is FFRCAZUORYCBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-11-6-7-14(10-12(11)2)15(16)13(3)19(17)9-5-8-18-4/h6-7,10,13H,5,8-9H2,1-4H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-(3-methoxypropylsulfinyl)propan-1-one?
1-(3,4-dimethylphenyl)-2-(3-methoxypropylsulfinyl)propan-1-one has a molecular weight of 282.41 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-(3-methoxypropylsulfinyl)propan-1-one is sourced from PubChem (CID 64636268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).