2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1,1-dioxothiolan-3-yl)ethanol

C14H18O3S — CID 115336436

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1,1-dioxothiolan-3-yl)ethanol
SMILESO=S1(=O)CCC(C(O)CC2Cc3ccccc32)C1
InChIInChI=1S/C14H18O3S/c15-14(11-5-6-18(16,17)9-11)8-12-7-10-3-1-2-4-13(10)12/h1-4,11-12,14-15H,5-9H2
InChIKeyGLXFSERVPCOCHD-UHFFFAOYSA-N
MW266.36 g/mol
LogP1.51
Rot. Bonds3

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1,1-dioxothiolan-3-yl)ethanol

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1,1-dioxothiolan-3-yl)ethanol (PubChem CID 115336436) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1,1-dioxothiolan-3-yl)ethanol.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1,1-dioxothiolan-3-yl)ethanol
PubChem CID115336436
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1,1-dioxothiolan-3-yl)ethanol
SMILESO=S1(=O)CCC(C(O)CC2Cc3ccccc32)C1
InChIInChI=1S/C14H18O3S/c15-14(11-5-6-18(16,17)9-11)8-12-7-10-3-1-2-4-13(10)12/h1-4,11-12,14-15H,5-9H2
InChIKeyGLXFSERVPCOCHD-UHFFFAOYSA-N
XLogP1.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1,1-dioxothiolan-3-yl)ethanol with MolForge

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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1-dioxothiolan-3-amine
CID 60816010
5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)pentane-1,4-diol
CID 106677838
1-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenyl)ethanol
CID 64904593
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1,4-dimethylpiperazin-2-yl)ethanol
CID 79658822
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethylpentan-2-ol
CID 115816723
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)pent-4-en-2-ol
CID 116659873
(2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propanoic acid
CID 106702789
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,5-dibromophenyl)ethanol
CID 107978498
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-pyridin-2-ylbutan-2-ol
CID 105109974
[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-cyclopropylethyl]hydrazine
CID 105202555
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111142768
1-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethanol
CID 82279875

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1,1-dioxothiolan-3-yl)ethanol?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1,1-dioxothiolan-3-yl)ethanol (CID 115336436) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1,1-dioxothiolan-3-yl)ethanol.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1,1-dioxothiolan-3-yl)ethanol?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1,1-dioxothiolan-3-yl)ethanol is O=S1(=O)CCC(C(O)CC2Cc3ccccc32)C1.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1,1-dioxothiolan-3-yl)ethanol?
The InChIKey is GLXFSERVPCOCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c15-14(11-5-6-18(16,17)9-11)8-12-7-10-3-1-2-4-13(10)12/h1-4,11-12,14-15H,5-9H2.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1,1-dioxothiolan-3-yl)ethanol?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1,1-dioxothiolan-3-yl)ethanol has a molecular weight of 266.36 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1,1-dioxothiolan-3-yl)ethanol is sourced from PubChem (CID 115336436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).