2-methyl-1-(3-methylbutylsulfonyl)cyclohexa-1,3-diene

C12H20O2S — CID 71286530

IUPAC2-methyl-1-(3-methylbutylsulfonyl)cyclohexa-1,3-diene
SMILESCC1=C(S(=O)(=O)CCC(C)C)CCC=C1
InChIInChI=1S/C12H20O2S/c1-10(2)8-9-15(13,14)12-7-5-4-6-11(12)3/h4,6,10H,5,7-9H2,1-3H3
InChIKeyZKAOJRDXFZFSSM-UHFFFAOYSA-N
MW228.36 g/mol
LogP3.07
Rot. Bonds4

About 2-methyl-1-(3-methylbutylsulfonyl)cyclohexa-1,3-diene

2-methyl-1-(3-methylbutylsulfonyl)cyclohexa-1,3-diene (PubChem CID 71286530) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutylsulfonyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutylsulfonyl)cyclohexa-1,3-diene
PubChem CID71286530
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name2-methyl-1-(3-methylbutylsulfonyl)cyclohexa-1,3-diene
SMILESCC1=C(S(=O)(=O)CCC(C)C)CCC=C1
InChIInChI=1S/C12H20O2S/c1-10(2)8-9-15(13,14)12-7-5-4-6-11(12)3/h4,6,10H,5,7-9H2,1-3H3
InChIKeyZKAOJRDXFZFSSM-UHFFFAOYSA-N
XLogP3.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutylsulfonyl)cyclohexa-1,3-diene?
The IUPAC name of 2-methyl-1-(3-methylbutylsulfonyl)cyclohexa-1,3-diene (CID 71286530) is 2-methyl-1-(3-methylbutylsulfonyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-methyl-1-(3-methylbutylsulfonyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-methyl-1-(3-methylbutylsulfonyl)cyclohexa-1,3-diene is CC1=C(S(=O)(=O)CCC(C)C)CCC=C1.
What is the InChIKey of 2-methyl-1-(3-methylbutylsulfonyl)cyclohexa-1,3-diene?
The InChIKey is ZKAOJRDXFZFSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-10(2)8-9-15(13,14)12-7-5-4-6-11(12)3/h4,6,10H,5,7-9H2,1-3H3.
What are the key properties of 2-methyl-1-(3-methylbutylsulfonyl)cyclohexa-1,3-diene?
2-methyl-1-(3-methylbutylsulfonyl)cyclohexa-1,3-diene has a molecular weight of 228.36 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutylsulfonyl)cyclohexa-1,3-diene is sourced from PubChem (CID 71286530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).