5-methyl-2-(4-methylidenehex-5-enylsulfonyl)cyclohexa-1,3-diene

C14H20O2S — CID 129272983

IUPAC5-methyl-2-(4-methylidenehex-5-enylsulfonyl)cyclohexa-1,3-diene
SMILESC=CC(=C)CCCS(=O)(=O)C1=CCC(C)C=C1
InChIInChI=1S/C14H20O2S/c1-4-12(2)6-5-11-17(15,16)14-9-7-13(3)8-10-14/h4,7,9-10,13H,1-2,5-6,8,11H2,3H3
InChIKeyCQRQHMVQCNMFBQ-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.40
Rot. Bonds6

About 5-methyl-2-(4-methylidenehex-5-enylsulfonyl)cyclohexa-1,3-diene

5-methyl-2-(4-methylidenehex-5-enylsulfonyl)cyclohexa-1,3-diene (PubChem CID 129272983) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 5-methyl-2-(4-methylidenehex-5-enylsulfonyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-methyl-2-(4-methylidenehex-5-enylsulfonyl)cyclohexa-1,3-diene
PubChem CID129272983
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name5-methyl-2-(4-methylidenehex-5-enylsulfonyl)cyclohexa-1,3-diene
SMILESC=CC(=C)CCCS(=O)(=O)C1=CCC(C)C=C1
InChIInChI=1S/C14H20O2S/c1-4-12(2)6-5-11-17(15,16)14-9-7-13(3)8-10-14/h4,7,9-10,13H,1-2,5-6,8,11H2,3H3
InChIKeyCQRQHMVQCNMFBQ-UHFFFAOYSA-N
XLogP3.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-methylidenehex-5-enylsulfonyl)cyclohexa-1,3-diene?
The IUPAC name of 5-methyl-2-(4-methylidenehex-5-enylsulfonyl)cyclohexa-1,3-diene (CID 129272983) is 5-methyl-2-(4-methylidenehex-5-enylsulfonyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-methyl-2-(4-methylidenehex-5-enylsulfonyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-methyl-2-(4-methylidenehex-5-enylsulfonyl)cyclohexa-1,3-diene is C=CC(=C)CCCS(=O)(=O)C1=CCC(C)C=C1.
What is the InChIKey of 5-methyl-2-(4-methylidenehex-5-enylsulfonyl)cyclohexa-1,3-diene?
The InChIKey is CQRQHMVQCNMFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-4-12(2)6-5-11-17(15,16)14-9-7-13(3)8-10-14/h4,7,9-10,13H,1-2,5-6,8,11H2,3H3.
What are the key properties of 5-methyl-2-(4-methylidenehex-5-enylsulfonyl)cyclohexa-1,3-diene?
5-methyl-2-(4-methylidenehex-5-enylsulfonyl)cyclohexa-1,3-diene has a molecular weight of 252.38 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-methylidenehex-5-enylsulfonyl)cyclohexa-1,3-diene is sourced from PubChem (CID 129272983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).