1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylsulfonylbutan-1-ol

C13H18O3S — CID 64986957

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylsulfonylbutan-1-ol
SMILESCS(=O)(=O)CCCC(O)C1Cc2ccccc21
InChIInChI=1S/C13H18O3S/c1-17(15,16)8-4-7-13(14)12-9-10-5-2-3-6-11(10)12/h2-3,5-6,12-14H,4,7-9H2,1H3
InChIKeyDRWAKTKJGDJZKT-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.51
Rot. Bonds5

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylsulfonylbutan-1-ol

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylsulfonylbutan-1-ol (PubChem CID 64986957) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylsulfonylbutan-1-ol.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylsulfonylbutan-1-ol
PubChem CID64986957
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylsulfonylbutan-1-ol
SMILESCS(=O)(=O)CCCC(O)C1Cc2ccccc21
InChIInChI=1S/C13H18O3S/c1-17(15,16)8-4-7-13(14)12-9-10-5-2-3-6-11(10)12/h2-3,5-6,12-14H,4,7-9H2,1H3
InChIKeyDRWAKTKJGDJZKT-UHFFFAOYSA-N
XLogP1.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylsulfonylbutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylsulfonylbutan-1-ol?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylsulfonylbutan-1-ol (CID 64986957) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylsulfonylbutan-1-ol.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylsulfonylbutan-1-ol?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylsulfonylbutan-1-ol is CS(=O)(=O)CCCC(O)C1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylsulfonylbutan-1-ol?
The InChIKey is DRWAKTKJGDJZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-17(15,16)8-4-7-13(14)12-9-10-5-2-3-6-11(10)12/h2-3,5-6,12-14H,4,7-9H2,1H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylsulfonylbutan-1-ol?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylsulfonylbutan-1-ol has a molecular weight of 254.35 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylsulfonylbutan-1-ol is sourced from PubChem (CID 64986957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).