4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-ol

C14H22O3S — CID 66060565

IUPAC4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-ol
SMILESCCS(=O)(=O)CCC(CO)Cc1cccc(C)c1
InChIInChI=1S/C14H22O3S/c1-3-18(16,17)8-7-14(11-15)10-13-6-4-5-12(2)9-13/h4-6,9,14-15H,3,7-8,10-11H2,1-2H3
InChIKeyIDIXPEFNUDQMPS-UHFFFAOYSA-N
MW270.39 g/mol
LogP1.97
Rot. Bonds7

About 4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-ol

4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-ol (PubChem CID 66060565) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is 4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-ol.

Molecular Properties

Compound Name4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-ol
PubChem CID66060565
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Name4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-ol
SMILESCCS(=O)(=O)CCC(CO)Cc1cccc(C)c1
InChIInChI=1S/C14H22O3S/c1-3-18(16,17)8-7-14(11-15)10-13-6-4-5-12(2)9-13/h4-6,9,14-15H,3,7-8,10-11H2,1-2H3
InChIKeyIDIXPEFNUDQMPS-UHFFFAOYSA-N
XLogP1.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(bromomethyl)-4-ethylsulfonylbutyl]-3-methylbenzene
CID 66042304
N-ethyl-4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-amine
CID 62516449
2-[(3-methylphenyl)methyl]propane-1,3-diol
CID 79001620
2-[(3-fluorophenyl)methyl]-4-propylsulfonylbutan-1-ol
CID 106734373
5-ethoxy-2-[(3-methylphenyl)methyl]pentan-1-ol
CID 66058434
1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-methylbenzene
CID 106734624
2-[(3-methylphenyl)methyl]-4-propan-2-ylsulfonylbutan-1-amine
CID 106729560
2-[(4-iodophenyl)methyl]-3-(3-methylphenyl)propan-1-ol
CID 66058853
2-[(3-chlorophenyl)methyl]-4-ethylsulfonylbutan-1-amine
CID 62531212
4-tert-butylsulfonyl-2-[(3-chlorophenyl)methyl]butan-1-ol
CID 106734378
2-[(3-bromophenyl)methyl]-4-tert-butylsulfonylbutan-1-ol
CID 106734381
2-ethylsulfonyl-N-[(3-methylphenyl)methyl]ethanamine
CID 60902906

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-ol?
The IUPAC name of 4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-ol (CID 66060565) is 4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-ol.
What is the SMILES notation for 4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-ol?
The canonical SMILES for 4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-ol is CCS(=O)(=O)CCC(CO)Cc1cccc(C)c1.
What is the InChIKey of 4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-ol?
The InChIKey is IDIXPEFNUDQMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S/c1-3-18(16,17)8-7-14(11-15)10-13-6-4-5-12(2)9-13/h4-6,9,14-15H,3,7-8,10-11H2,1-2H3.
What are the key properties of 4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-ol?
4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-ol has a molecular weight of 270.39 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-ol is sourced from PubChem (CID 66060565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).