ethyl 3-cyclohexa-1,5-dien-1-ylsulfanylpropanoate

C11H16O2S — CID 173200422

IUPACethyl 3-cyclohexa-1,5-dien-1-ylsulfanylpropanoate
SMILESCCOC(=O)CCSC1=CCCC=C1
InChIInChI=1S/C11H16O2S/c1-2-13-11(12)8-9-14-10-6-4-3-5-7-10/h4,6-7H,2-3,5,8-9H2,1H3
InChIKeyVGUFLHZZMOBVNS-UHFFFAOYSA-N
MW212.31 g/mol
LogP2.91
Rot. Bonds5

About ethyl 3-cyclohexa-1,5-dien-1-ylsulfanylpropanoate

ethyl 3-cyclohexa-1,5-dien-1-ylsulfanylpropanoate (PubChem CID 173200422) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is ethyl 3-cyclohexa-1,5-dien-1-ylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-cyclohexa-1,5-dien-1-ylsulfanylpropanoate
PubChem CID173200422
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Nameethyl 3-cyclohexa-1,5-dien-1-ylsulfanylpropanoate
SMILESCCOC(=O)CCSC1=CCCC=C1
InChIInChI=1S/C11H16O2S/c1-2-13-11(12)8-9-14-10-6-4-3-5-7-10/h4,6-7H,2-3,5,8-9H2,1H3
InChIKeyVGUFLHZZMOBVNS-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclohexa-1,5-dien-1-ylsulfanylpropanoate?
The IUPAC name of ethyl 3-cyclohexa-1,5-dien-1-ylsulfanylpropanoate (CID 173200422) is ethyl 3-cyclohexa-1,5-dien-1-ylsulfanylpropanoate.
What is the SMILES notation for ethyl 3-cyclohexa-1,5-dien-1-ylsulfanylpropanoate?
The canonical SMILES for ethyl 3-cyclohexa-1,5-dien-1-ylsulfanylpropanoate is CCOC(=O)CCSC1=CCCC=C1.
What is the InChIKey of ethyl 3-cyclohexa-1,5-dien-1-ylsulfanylpropanoate?
The InChIKey is VGUFLHZZMOBVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-2-13-11(12)8-9-14-10-6-4-3-5-7-10/h4,6-7H,2-3,5,8-9H2,1H3.
What are the key properties of ethyl 3-cyclohexa-1,5-dien-1-ylsulfanylpropanoate?
ethyl 3-cyclohexa-1,5-dien-1-ylsulfanylpropanoate has a molecular weight of 212.31 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclohexa-1,5-dien-1-ylsulfanylpropanoate is sourced from PubChem (CID 173200422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).