3-ethylsulfonyl-1,5-dimethylcyclohexa-1,3-diene

C10H16O2S — CID 70925333

IUPAC3-ethylsulfonyl-1,5-dimethylcyclohexa-1,3-diene
SMILESCCS(=O)(=O)C1=CC(C)CC(C)=C1
InChIInChI=1S/C10H16O2S/c1-4-13(11,12)10-6-8(2)5-9(3)7-10/h6-8H,4-5H2,1-3H3
InChIKeyXPDVTPZDQJTXII-UHFFFAOYSA-N
MW200.30 g/mol
LogP2.29
Rot. Bonds2

About 3-ethylsulfonyl-1,5-dimethylcyclohexa-1,3-diene

3-ethylsulfonyl-1,5-dimethylcyclohexa-1,3-diene (PubChem CID 70925333) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is 3-ethylsulfonyl-1,5-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name3-ethylsulfonyl-1,5-dimethylcyclohexa-1,3-diene
PubChem CID70925333
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC Name3-ethylsulfonyl-1,5-dimethylcyclohexa-1,3-diene
SMILESCCS(=O)(=O)C1=CC(C)CC(C)=C1
InChIInChI=1S/C10H16O2S/c1-4-13(11,12)10-6-8(2)5-9(3)7-10/h6-8H,4-5H2,1-3H3
InChIKeyXPDVTPZDQJTXII-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 3-ethylsulfonyl-1,5-dimethylcyclohexa-1,3-diene?
The IUPAC name of 3-ethylsulfonyl-1,5-dimethylcyclohexa-1,3-diene (CID 70925333) is 3-ethylsulfonyl-1,5-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 3-ethylsulfonyl-1,5-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 3-ethylsulfonyl-1,5-dimethylcyclohexa-1,3-diene is CCS(=O)(=O)C1=CC(C)CC(C)=C1.
What is the InChIKey of 3-ethylsulfonyl-1,5-dimethylcyclohexa-1,3-diene?
The InChIKey is XPDVTPZDQJTXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S/c1-4-13(11,12)10-6-8(2)5-9(3)7-10/h6-8H,4-5H2,1-3H3.
What are the key properties of 3-ethylsulfonyl-1,5-dimethylcyclohexa-1,3-diene?
3-ethylsulfonyl-1,5-dimethylcyclohexa-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 3-ethylsulfonyl-1,5-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 70925333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).