2-ethenyl-4,5-dimethoxy-1-propan-2-ylsulfanylcyclohexa-1,3-diene

C13H20O2S — CID 89335898

IUPAC2-ethenyl-4,5-dimethoxy-1-propan-2-ylsulfanylcyclohexa-1,3-diene
SMILESC=CC1=C(SC(C)C)CC(OC)C(OC)=C1
InChIInChI=1S/C13H20O2S/c1-6-10-7-11(14-4)12(15-5)8-13(10)16-9(2)3/h6-7,9,12H,1,8H2,2-5H3
InChIKeyWNWGRKKGIOAXRH-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.52
Rot. Bonds5

About 2-ethenyl-4,5-dimethoxy-1-propan-2-ylsulfanylcyclohexa-1,3-diene

2-ethenyl-4,5-dimethoxy-1-propan-2-ylsulfanylcyclohexa-1,3-diene (PubChem CID 89335898) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 2-ethenyl-4,5-dimethoxy-1-propan-2-ylsulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-ethenyl-4,5-dimethoxy-1-propan-2-ylsulfanylcyclohexa-1,3-diene
PubChem CID89335898
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name2-ethenyl-4,5-dimethoxy-1-propan-2-ylsulfanylcyclohexa-1,3-diene
SMILESC=CC1=C(SC(C)C)CC(OC)C(OC)=C1
InChIInChI=1S/C13H20O2S/c1-6-10-7-11(14-4)12(15-5)8-13(10)16-9(2)3/h6-7,9,12H,1,8H2,2-5H3
InChIKeyWNWGRKKGIOAXRH-UHFFFAOYSA-N
XLogP3.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-4,5-dimethoxy-1-propan-2-ylsulfanylcyclohexa-1,3-diene?
The IUPAC name of 2-ethenyl-4,5-dimethoxy-1-propan-2-ylsulfanylcyclohexa-1,3-diene (CID 89335898) is 2-ethenyl-4,5-dimethoxy-1-propan-2-ylsulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 2-ethenyl-4,5-dimethoxy-1-propan-2-ylsulfanylcyclohexa-1,3-diene?
The canonical SMILES for 2-ethenyl-4,5-dimethoxy-1-propan-2-ylsulfanylcyclohexa-1,3-diene is C=CC1=C(SC(C)C)CC(OC)C(OC)=C1.
What is the InChIKey of 2-ethenyl-4,5-dimethoxy-1-propan-2-ylsulfanylcyclohexa-1,3-diene?
The InChIKey is WNWGRKKGIOAXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-6-10-7-11(14-4)12(15-5)8-13(10)16-9(2)3/h6-7,9,12H,1,8H2,2-5H3.
What are the key properties of 2-ethenyl-4,5-dimethoxy-1-propan-2-ylsulfanylcyclohexa-1,3-diene?
2-ethenyl-4,5-dimethoxy-1-propan-2-ylsulfanylcyclohexa-1,3-diene has a molecular weight of 240.37 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-4,5-dimethoxy-1-propan-2-ylsulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 89335898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).