3-[2-(2-ethylsulfonylethoxy)-5-methylphenyl]prop-2-yn-1-ol

C14H18O4S — CID 54914350

IUPAC3-[2-(2-ethylsulfonylethoxy)-5-methylphenyl]prop-2-yn-1-ol
SMILESCCS(=O)(=O)CCOc1ccc(C)cc1C#CCO
InChIInChI=1S/C14H18O4S/c1-3-19(16,17)10-9-18-14-7-6-12(2)11-13(14)5-4-8-15/h6-7,11,15H,3,8-10H2,1-2H3
InChIKeyBAKFZIWQGKIHHG-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.15
Rot. Bonds5

About 3-[2-(2-ethylsulfonylethoxy)-5-methylphenyl]prop-2-yn-1-ol

3-[2-(2-ethylsulfonylethoxy)-5-methylphenyl]prop-2-yn-1-ol (PubChem CID 54914350) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-[2-(2-ethylsulfonylethoxy)-5-methylphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-(2-ethylsulfonylethoxy)-5-methylphenyl]prop-2-yn-1-ol
PubChem CID54914350
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name3-[2-(2-ethylsulfonylethoxy)-5-methylphenyl]prop-2-yn-1-ol
SMILESCCS(=O)(=O)CCOc1ccc(C)cc1C#CCO
InChIInChI=1S/C14H18O4S/c1-3-19(16,17)10-9-18-14-7-6-12(2)11-13(14)5-4-8-15/h6-7,11,15H,3,8-10H2,1-2H3
InChIKeyBAKFZIWQGKIHHG-UHFFFAOYSA-N
XLogP1.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-ethoxyethoxy)-5-methylphenyl]prop-2-yn-1-ol
CID 60800596
3-[2-(3-ethylsulfonylpropoxy)-5-fluorophenyl]prop-2-yn-1-ol
CID 65095366
3-[5-methyl-2-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-ol
CID 60800600
1-[2-[2-(3-hydroxyprop-1-ynyl)-4-methylphenoxy]ethyl]pyridin-2-one
CID 82899375
3-[5-methyl-2-[(3-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 60800065
3-[5-methyl-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 55108396
4-[2-(2-fluoroethoxy)-5-methylphenyl]but-3-yn-1-ol
CID 80694141
3-(2-heptoxy-5-methylphenyl)prop-2-yn-1-amine
CID 60801193
3-[2-[(2-chlorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-ol
CID 60801804
4-[2-(3-ethoxypropoxy)-5-methylphenyl]but-3-yn-1-ol
CID 65180661
4-[2-(3-ethylsulfonylpropoxy)-5-fluorophenyl]but-3-yn-1-ol
CID 65095420
3-[2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-yn-1-ol
CID 106728135

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-ethylsulfonylethoxy)-5-methylphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-(2-ethylsulfonylethoxy)-5-methylphenyl]prop-2-yn-1-ol (CID 54914350) is 3-[2-(2-ethylsulfonylethoxy)-5-methylphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-(2-ethylsulfonylethoxy)-5-methylphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-(2-ethylsulfonylethoxy)-5-methylphenyl]prop-2-yn-1-ol is CCS(=O)(=O)CCOc1ccc(C)cc1C#CCO.
What is the InChIKey of 3-[2-(2-ethylsulfonylethoxy)-5-methylphenyl]prop-2-yn-1-ol?
The InChIKey is BAKFZIWQGKIHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-3-19(16,17)10-9-18-14-7-6-12(2)11-13(14)5-4-8-15/h6-7,11,15H,3,8-10H2,1-2H3.
What are the key properties of 3-[2-(2-ethylsulfonylethoxy)-5-methylphenyl]prop-2-yn-1-ol?
3-[2-(2-ethylsulfonylethoxy)-5-methylphenyl]prop-2-yn-1-ol has a molecular weight of 282.36 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-ethylsulfonylethoxy)-5-methylphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 54914350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).