2-methyl-5-methylsulfinylcyclohexa-1,3-diene

C8H12OS — CID 70284924

IUPAC2-methyl-5-methylsulfinylcyclohexa-1,3-diene
SMILESCC1=CCC(S(C)=O)C=C1
InChIInChI=1S/C8H12OS/c1-7-3-5-8(6-4-7)10(2)9/h3-5,8H,6H2,1-2H3
InChIKeyHQTVHTNSSJOBRB-UHFFFAOYSA-N
MW156.25 g/mol
LogP1.64
Rot. Bonds1

About 2-methyl-5-methylsulfinylcyclohexa-1,3-diene

2-methyl-5-methylsulfinylcyclohexa-1,3-diene (PubChem CID 70284924) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is 2-methyl-5-methylsulfinylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-methyl-5-methylsulfinylcyclohexa-1,3-diene
PubChem CID70284924
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Name2-methyl-5-methylsulfinylcyclohexa-1,3-diene
SMILESCC1=CCC(S(C)=O)C=C1
InChIInChI=1S/C8H12OS/c1-7-3-5-8(6-4-7)10(2)9/h3-5,8H,6H2,1-2H3
InChIKeyHQTVHTNSSJOBRB-UHFFFAOYSA-N
XLogP1.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-methylsulfinylcyclohexa-1,3-diene?
The IUPAC name of 2-methyl-5-methylsulfinylcyclohexa-1,3-diene (CID 70284924) is 2-methyl-5-methylsulfinylcyclohexa-1,3-diene.
What is the SMILES notation for 2-methyl-5-methylsulfinylcyclohexa-1,3-diene?
The canonical SMILES for 2-methyl-5-methylsulfinylcyclohexa-1,3-diene is CC1=CCC(S(C)=O)C=C1.
What is the InChIKey of 2-methyl-5-methylsulfinylcyclohexa-1,3-diene?
The InChIKey is HQTVHTNSSJOBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12OS/c1-7-3-5-8(6-4-7)10(2)9/h3-5,8H,6H2,1-2H3.
What are the key properties of 2-methyl-5-methylsulfinylcyclohexa-1,3-diene?
2-methyl-5-methylsulfinylcyclohexa-1,3-diene has a molecular weight of 156.25 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylsulfinylcyclohexa-1,3-diene is sourced from PubChem (CID 70284924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).