2-butoxy-5-methylsulfonylcyclohexa-1,3-diene

C11H18O3S — CID 143711864

IUPAC2-butoxy-5-methylsulfonylcyclohexa-1,3-diene
SMILESCCCCOC1=CCC(S(C)(=O)=O)C=C1
InChIInChI=1S/C11H18O3S/c1-3-4-9-14-10-5-7-11(8-6-10)15(2,12)13/h5-7,11H,3-4,8-9H2,1-2H3
InChIKeyBXTBMGVGVZEBCB-UHFFFAOYSA-N
MW230.33 g/mol
LogP2.06
Rot. Bonds5

About 2-butoxy-5-methylsulfonylcyclohexa-1,3-diene

2-butoxy-5-methylsulfonylcyclohexa-1,3-diene (PubChem CID 143711864) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is 2-butoxy-5-methylsulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-butoxy-5-methylsulfonylcyclohexa-1,3-diene
PubChem CID143711864
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC Name2-butoxy-5-methylsulfonylcyclohexa-1,3-diene
SMILESCCCCOC1=CCC(S(C)(=O)=O)C=C1
InChIInChI=1S/C11H18O3S/c1-3-4-9-14-10-5-7-11(8-6-10)15(2,12)13/h5-7,11H,3-4,8-9H2,1-2H3
InChIKeyBXTBMGVGVZEBCB-UHFFFAOYSA-N
XLogP2.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-Bromoethoxy)-1-fluoro-6-methylsulfonylcyclohexa-1,3-diene
CID 170059358
2-(Difluoromethoxy)-5-methylsulfonylcyclohexa-1,3-diene
CID 162543156
6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-thiopyran
CID 102578463
3-Methoxy-1-methylsulfinylcyclohexa-1,3-diene
CID 22622413
5-(2-Methylsulfonylethoxy)-2-propylcyclohexa-1,3-diene
CID 71023171
Methyl 3-cyclodeca-1,4,6,9-tetraen-1-yloxypropane-1-sulfonate
CID 123359782
3,5,7,8-tetrahydro-2H-1,4lambda6-benzoxathiepine 4,4-dioxide
CID 126675066
(5R)-2-methoxy-5-methyl-6-methylsulfonylcyclohexa-1,3-diene
CID 129196348
2-Hept-1-en-4-ylsulfonyl-5-methoxycyclohexa-1,3-diene
CID 130421342
5-Ethoxy-2-methylsulfonylcyclohexa-1,3-diene
CID 131999171
1-Methylsulfonyl-2-propan-2-yloxycyclohepta-1,3,5-triene
CID 138703178
1-Methyl-3-(3-methylsulfonylpropoxy)cyclohexa-1,3-diene
CID 141514584

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-5-methylsulfonylcyclohexa-1,3-diene?
The IUPAC name of 2-butoxy-5-methylsulfonylcyclohexa-1,3-diene (CID 143711864) is 2-butoxy-5-methylsulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 2-butoxy-5-methylsulfonylcyclohexa-1,3-diene?
The canonical SMILES for 2-butoxy-5-methylsulfonylcyclohexa-1,3-diene is CCCCOC1=CCC(S(C)(=O)=O)C=C1.
What is the InChIKey of 2-butoxy-5-methylsulfonylcyclohexa-1,3-diene?
The InChIKey is BXTBMGVGVZEBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S/c1-3-4-9-14-10-5-7-11(8-6-10)15(2,12)13/h5-7,11H,3-4,8-9H2,1-2H3.
What are the key properties of 2-butoxy-5-methylsulfonylcyclohexa-1,3-diene?
2-butoxy-5-methylsulfonylcyclohexa-1,3-diene has a molecular weight of 230.33 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-5-methylsulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 143711864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).