3-methoxy-1-methylsulfinylcyclohexa-1,3-diene

C8H12O2S — CID 22622413

IUPAC3-methoxy-1-methylsulfinylcyclohexa-1,3-diene
SMILESCOC1=CCCC(S(C)=O)=C1
InChIInChI=1S/C8H12O2S/c1-10-7-4-3-5-8(6-7)11(2)9/h4,6H,3,5H2,1-2H3
InChIKeyGEHLPTGIAZRNTL-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.57
Rot. Bonds2

About 3-methoxy-1-methylsulfinylcyclohexa-1,3-diene

3-methoxy-1-methylsulfinylcyclohexa-1,3-diene (PubChem CID 22622413) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is 3-methoxy-1-methylsulfinylcyclohexa-1,3-diene.

Molecular Properties

Compound Name3-methoxy-1-methylsulfinylcyclohexa-1,3-diene
PubChem CID22622413
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name3-methoxy-1-methylsulfinylcyclohexa-1,3-diene
SMILESCOC1=CCCC(S(C)=O)=C1
InChIInChI=1S/C8H12O2S/c1-10-7-4-3-5-8(6-7)11(2)9/h4,6H,3,5H2,1-2H3
InChIKeyGEHLPTGIAZRNTL-UHFFFAOYSA-N
XLogP1.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-methylsulfinylcyclohexa-1,3-diene?
The IUPAC name of 3-methoxy-1-methylsulfinylcyclohexa-1,3-diene (CID 22622413) is 3-methoxy-1-methylsulfinylcyclohexa-1,3-diene.
What is the SMILES notation for 3-methoxy-1-methylsulfinylcyclohexa-1,3-diene?
The canonical SMILES for 3-methoxy-1-methylsulfinylcyclohexa-1,3-diene is COC1=CCCC(S(C)=O)=C1.
What is the InChIKey of 3-methoxy-1-methylsulfinylcyclohexa-1,3-diene?
The InChIKey is GEHLPTGIAZRNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-10-7-4-3-5-8(6-7)11(2)9/h4,6H,3,5H2,1-2H3.
What are the key properties of 3-methoxy-1-methylsulfinylcyclohexa-1,3-diene?
3-methoxy-1-methylsulfinylcyclohexa-1,3-diene has a molecular weight of 172.25 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-methylsulfinylcyclohexa-1,3-diene is sourced from PubChem (CID 22622413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).