2-ethyl-6-methyl-1-methylsulfonylcyclohexa-1,3-diene

C10H16O2S — CID 166883316

IUPAC2-ethyl-6-methyl-1-methylsulfonylcyclohexa-1,3-diene
SMILESCCC1=C(S(C)(=O)=O)C(C)CC=C1
InChIInChI=1S/C10H16O2S/c1-4-9-7-5-6-8(2)10(9)13(3,11)12/h5,7-8H,4,6H2,1-3H3
InChIKeyVPOUJAIIFPSSBM-UHFFFAOYSA-N
MW200.30 g/mol
LogP2.29
Rot. Bonds2

About 2-ethyl-6-methyl-1-methylsulfonylcyclohexa-1,3-diene

2-ethyl-6-methyl-1-methylsulfonylcyclohexa-1,3-diene (PubChem CID 166883316) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is 2-ethyl-6-methyl-1-methylsulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-ethyl-6-methyl-1-methylsulfonylcyclohexa-1,3-diene
PubChem CID166883316
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC Name2-ethyl-6-methyl-1-methylsulfonylcyclohexa-1,3-diene
SMILESCCC1=C(S(C)(=O)=O)C(C)CC=C1
InChIInChI=1S/C10H16O2S/c1-4-9-7-5-6-8(2)10(9)13(3,11)12/h5,7-8H,4,6H2,1-3H3
InChIKeyVPOUJAIIFPSSBM-UHFFFAOYSA-N
XLogP2.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-methyl-1-methylsulfonylcyclohexa-1,3-diene?
The IUPAC name of 2-ethyl-6-methyl-1-methylsulfonylcyclohexa-1,3-diene (CID 166883316) is 2-ethyl-6-methyl-1-methylsulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 2-ethyl-6-methyl-1-methylsulfonylcyclohexa-1,3-diene?
The canonical SMILES for 2-ethyl-6-methyl-1-methylsulfonylcyclohexa-1,3-diene is CCC1=C(S(C)(=O)=O)C(C)CC=C1.
What is the InChIKey of 2-ethyl-6-methyl-1-methylsulfonylcyclohexa-1,3-diene?
The InChIKey is VPOUJAIIFPSSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S/c1-4-9-7-5-6-8(2)10(9)13(3,11)12/h5,7-8H,4,6H2,1-3H3.
What are the key properties of 2-ethyl-6-methyl-1-methylsulfonylcyclohexa-1,3-diene?
2-ethyl-6-methyl-1-methylsulfonylcyclohexa-1,3-diene has a molecular weight of 200.30 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-methyl-1-methylsulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 166883316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).