1-(5-ethylcyclohepta-1,4,6-trien-1-yl)-2-[5-(2-methylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]oxyethanol

C21H28O2S — CID 130308139

IUPAC1-(5-ethylcyclohepta-1,4,6-trien-1-yl)-2-[5-(2-methylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]oxyethanol
SMILESCCC1=CCC=C(C(O)COC2=CCC=C(CCSC)C=C2)C=C1
InChIInChI=1S/C21H28O2S/c1-3-17-6-4-8-19(12-10-17)21(22)16-23-20-9-5-7-18(11-13-20)14-15-24-2/h6-13,21-22H,3-5,14-16H2,1-2H3
InChIKeyGFOLSFPMPPPSAP-UHFFFAOYSA-N
MW344.52 g/mol
LogP5.11
Rot. Bonds8

About 1-(5-ethylcyclohepta-1,4,6-trien-1-yl)-2-[5-(2-methylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]oxyethanol

1-(5-ethylcyclohepta-1,4,6-trien-1-yl)-2-[5-(2-methylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]oxyethanol (PubChem CID 130308139) has the molecular formula C21H28O2S and a molecular weight of 344.52 g/mol. Its IUPAC name is 1-(5-ethylcyclohepta-1,4,6-trien-1-yl)-2-[5-(2-methylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]oxyethanol.

Molecular Properties

Compound Name1-(5-ethylcyclohepta-1,4,6-trien-1-yl)-2-[5-(2-methylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]oxyethanol
PubChem CID130308139
Molecular FormulaC21H28O2S
Molecular Weight344.52 g/mol
Exact Mass344.18
IUPAC Name1-(5-ethylcyclohepta-1,4,6-trien-1-yl)-2-[5-(2-methylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]oxyethanol
SMILESCCC1=CCC=C(C(O)COC2=CCC=C(CCSC)C=C2)C=C1
InChIInChI=1S/C21H28O2S/c1-3-17-6-4-8-19(12-10-17)21(22)16-23-20-9-5-7-18(11-13-20)14-15-24-2/h6-13,21-22H,3-5,14-16H2,1-2H3
InChIKeyGFOLSFPMPPPSAP-UHFFFAOYSA-N
XLogP5.11
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.52
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethylcyclohepta-1,4,6-trien-1-yl)-2-[5-(2-methylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]oxyethanol?
The IUPAC name of 1-(5-ethylcyclohepta-1,4,6-trien-1-yl)-2-[5-(2-methylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]oxyethanol (CID 130308139) is 1-(5-ethylcyclohepta-1,4,6-trien-1-yl)-2-[5-(2-methylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]oxyethanol.
What is the SMILES notation for 1-(5-ethylcyclohepta-1,4,6-trien-1-yl)-2-[5-(2-methylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]oxyethanol?
The canonical SMILES for 1-(5-ethylcyclohepta-1,4,6-trien-1-yl)-2-[5-(2-methylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]oxyethanol is CCC1=CCC=C(C(O)COC2=CCC=C(CCSC)C=C2)C=C1.
What is the InChIKey of 1-(5-ethylcyclohepta-1,4,6-trien-1-yl)-2-[5-(2-methylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]oxyethanol?
The InChIKey is GFOLSFPMPPPSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2S/c1-3-17-6-4-8-19(12-10-17)21(22)16-23-20-9-5-7-18(11-13-20)14-15-24-2/h6-13,21-22H,3-5,14-16H2,1-2H3.
What are the key properties of 1-(5-ethylcyclohepta-1,4,6-trien-1-yl)-2-[5-(2-methylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]oxyethanol?
1-(5-ethylcyclohepta-1,4,6-trien-1-yl)-2-[5-(2-methylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]oxyethanol has a molecular weight of 344.52 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethylcyclohepta-1,4,6-trien-1-yl)-2-[5-(2-methylsulfanylethyl)cyclohepta-1,4,6-trien-1-yl]oxyethanol is sourced from PubChem (CID 130308139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).