6-ethylsulfonyl-1-(4-methylphenyl)hexan-3-one

C15H22O3S — CID 105103997

IUPAC6-ethylsulfonyl-1-(4-methylphenyl)hexan-3-one
SMILESCCS(=O)(=O)CCCC(=O)CCc1ccc(C)cc1
InChIInChI=1S/C15H22O3S/c1-3-19(17,18)12-4-5-15(16)11-10-14-8-6-13(2)7-9-14/h6-9H,3-5,10-12H2,1-2H3
InChIKeyNCCUMTIMKYXVCX-UHFFFAOYSA-N
MW282.40 g/mol
LogP2.71
Rot. Bonds8

About 6-ethylsulfonyl-1-(4-methylphenyl)hexan-3-one

6-ethylsulfonyl-1-(4-methylphenyl)hexan-3-one (PubChem CID 105103997) has the molecular formula C15H22O3S and a molecular weight of 282.40 g/mol. Its IUPAC name is 6-ethylsulfonyl-1-(4-methylphenyl)hexan-3-one.

Molecular Properties

Compound Name6-ethylsulfonyl-1-(4-methylphenyl)hexan-3-one
PubChem CID105103997
Molecular FormulaC15H22O3S
Molecular Weight282.40 g/mol
Exact Mass282.13
IUPAC Name6-ethylsulfonyl-1-(4-methylphenyl)hexan-3-one
SMILESCCS(=O)(=O)CCCC(=O)CCc1ccc(C)cc1
InChIInChI=1S/C15H22O3S/c1-3-19(17,18)12-4-5-15(16)11-10-14-8-6-13(2)7-9-14/h6-9H,3-5,10-12H2,1-2H3
InChIKeyNCCUMTIMKYXVCX-UHFFFAOYSA-N
XLogP2.71
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylphenyl)dodecan-3-one
CID 105086419
ethane;1-(4-methylphenyl)hexan-3-one
CID 143103433
1-hydroxy-4-(4-methylphenyl)butan-2-one
CID 22628483
1-(4-bromophenyl)-5-ethylsulfonylpentan-2-one
CID 65097891
1-methyl-4-[2-[2-(4-methylphenyl)ethylsulfonyl]ethyl]benzene
CID 70410777
5-ethyl-1-(4-methylphenyl)heptan-3-one
CID 105125451
1-(4-methylphenyl)-9-[4-(1,2,4,5-tetrazin-3-yl)phenyl]nonane-3,7-dione
CID 158860788
S-ethyl 3-(4-methylphenyl)propanethioate
CID 161024746
1-(4-hydroxyphenyl)heptan-3-one
CID 154262256
5-methylidene-1-(4-methylphenyl)heptan-3-one
CID 105113317
ethane;4-(4-methylphenyl)butan-2-one
CID 142847870
ethane;1-methyl-4-(2-methylsulfonylethyl)benzene
CID 143460144

Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonyl-1-(4-methylphenyl)hexan-3-one?
The IUPAC name of 6-ethylsulfonyl-1-(4-methylphenyl)hexan-3-one (CID 105103997) is 6-ethylsulfonyl-1-(4-methylphenyl)hexan-3-one.
What is the SMILES notation for 6-ethylsulfonyl-1-(4-methylphenyl)hexan-3-one?
The canonical SMILES for 6-ethylsulfonyl-1-(4-methylphenyl)hexan-3-one is CCS(=O)(=O)CCCC(=O)CCc1ccc(C)cc1.
What is the InChIKey of 6-ethylsulfonyl-1-(4-methylphenyl)hexan-3-one?
The InChIKey is NCCUMTIMKYXVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-3-19(17,18)12-4-5-15(16)11-10-14-8-6-13(2)7-9-14/h6-9H,3-5,10-12H2,1-2H3.
What are the key properties of 6-ethylsulfonyl-1-(4-methylphenyl)hexan-3-one?
6-ethylsulfonyl-1-(4-methylphenyl)hexan-3-one has a molecular weight of 282.40 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfonyl-1-(4-methylphenyl)hexan-3-one is sourced from PubChem (CID 105103997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).