1-(2,5-dimethylphenyl)-2-(3-methoxypropylsulfonyl)propan-1-one

C15H22O4S — CID 64636016

IUPAC1-(2,5-dimethylphenyl)-2-(3-methoxypropylsulfonyl)propan-1-one
SMILESCOCCCS(=O)(=O)C(C)C(=O)c1cc(C)ccc1C
InChIInChI=1S/C15H22O4S/c1-11-6-7-12(2)14(10-11)15(16)13(3)20(17,18)9-5-8-19-4/h6-7,10,13H,5,8-9H2,1-4H3
InChIKeyWCRIHHJTZIMCBF-UHFFFAOYSA-N
MW298.40 g/mol
LogP2.33
Rot. Bonds7

About 1-(2,5-dimethylphenyl)-2-(3-methoxypropylsulfonyl)propan-1-one

1-(2,5-dimethylphenyl)-2-(3-methoxypropylsulfonyl)propan-1-one (PubChem CID 64636016) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-(3-methoxypropylsulfonyl)propan-1-one.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-(3-methoxypropylsulfonyl)propan-1-one
PubChem CID64636016
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name1-(2,5-dimethylphenyl)-2-(3-methoxypropylsulfonyl)propan-1-one
SMILESCOCCCS(=O)(=O)C(C)C(=O)c1cc(C)ccc1C
InChIInChI=1S/C15H22O4S/c1-11-6-7-12(2)14(10-11)15(16)13(3)20(17,18)9-5-8-19-4/h6-7,10,13H,5,8-9H2,1-4H3
InChIKeyWCRIHHJTZIMCBF-UHFFFAOYSA-N
XLogP2.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylphenyl)-2-[2-(3-methoxypropoxy)ethoxy]propan-1-one
CID 103178860
1-(2,5-dimethylphenyl)-2-[2-methoxyethyl(methyl)amino]propan-1-one
CID 61427717
2-amino-1-(2,5-dimethylphenyl)-3-methoxypropan-1-one
CID 116594205
1-(2,5-dimethylphenyl)-2-pentoxypropan-1-one
CID 43801300
N-(4-amino-2-methylphenyl)-2-(3-methoxypropylsulfonyl)propanamide
CID 63857920
1-(2,4-dimethylphenyl)-2-(3-methoxypropylamino)propan-1-one
CID 82100519
2-[(2,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid
CID 81076484
1-(2,5-dimethylphenyl)-2-pent-4-enoxypropan-1-one
CID 79112955
ethyl (2S)-3-(2,5-dimethylphenyl)-2-methyl-3-oxopropanoate
CID 97035574
1-(2,5-dimethylphenyl)-2-(2-propoxyethoxy)propan-1-one
CID 55231661
1-methoxypropan-2-yl 2,5-dimethylbenzenecarboperoxoate
CID 173267438
2-[3-(3-methylphenoxy)propylsulfonyl]propanoic acid
CID 82180795

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-(3-methoxypropylsulfonyl)propan-1-one?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-(3-methoxypropylsulfonyl)propan-1-one (CID 64636016) is 1-(2,5-dimethylphenyl)-2-(3-methoxypropylsulfonyl)propan-1-one.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-(3-methoxypropylsulfonyl)propan-1-one?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-(3-methoxypropylsulfonyl)propan-1-one is COCCCS(=O)(=O)C(C)C(=O)c1cc(C)ccc1C.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-(3-methoxypropylsulfonyl)propan-1-one?
The InChIKey is WCRIHHJTZIMCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4S/c1-11-6-7-12(2)14(10-11)15(16)13(3)20(17,18)9-5-8-19-4/h6-7,10,13H,5,8-9H2,1-4H3.
What are the key properties of 1-(2,5-dimethylphenyl)-2-(3-methoxypropylsulfonyl)propan-1-one?
1-(2,5-dimethylphenyl)-2-(3-methoxypropylsulfonyl)propan-1-one has a molecular weight of 298.40 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-(3-methoxypropylsulfonyl)propan-1-one is sourced from PubChem (CID 64636016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).