3-methyl-4-sulfonylhexa-1,5-diene

C7H10O2S — CID 21400124

IUPAC3-methyl-4-sulfonylhexa-1,5-diene
SMILESC=CC(C(C)C=C)=S(=O)=O
InChIInChI=1S/C7H10O2S/c1-4-6(3)7(5-2)10(8)9/h4-6H,1-2H2,3H3
InChIKeyNLZYSATUYXNFIG-UHFFFAOYSA-N
MW158.22 g/mol
LogP1.05
Rot. Bonds3

About 3-methyl-4-sulfonylhexa-1,5-diene

3-methyl-4-sulfonylhexa-1,5-diene (PubChem CID 21400124) has the molecular formula C7H10O2S and a molecular weight of 158.22 g/mol. Its IUPAC name is 3-methyl-4-sulfonylhexa-1,5-diene.

Molecular Properties

Compound Name3-methyl-4-sulfonylhexa-1,5-diene
PubChem CID21400124
Molecular FormulaC7H10O2S
Molecular Weight158.22 g/mol
Exact Mass158.04
IUPAC Name3-methyl-4-sulfonylhexa-1,5-diene
SMILESC=CC(C(C)C=C)=S(=O)=O
InChIInChI=1S/C7H10O2S/c1-4-6(3)7(5-2)10(8)9/h4-6H,1-2H2,3H3
InChIKeyNLZYSATUYXNFIG-UHFFFAOYSA-N
XLogP1.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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1-cyclopropyl-2-methylbut-3-en-1-one
CID 15467074
3-methylhexadec-1-en-4-one
CID 15633952
3,4,6-trimethylhepta-1,4-diene
CID 123908234
2-methyl-3-oxopent-4-enal
CID 123435726
3-ethenylsulfinylbutan-2-ol
CID 13291398
(4S,9S)-9-methyl-4-(2-methylpropyl)undeca-1,10-diene-3,8-dione
CID 177343781
tris(propan-2-ol);prop-2-enoic acid;titanium
CID 19993431
3,4,5-trimethylhepta-1,4-diene
CID 91009092
propane-1,2-diol;prop-2-enamide
CID 135223311

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-sulfonylhexa-1,5-diene?
The IUPAC name of 3-methyl-4-sulfonylhexa-1,5-diene (CID 21400124) is 3-methyl-4-sulfonylhexa-1,5-diene.
What is the SMILES notation for 3-methyl-4-sulfonylhexa-1,5-diene?
The canonical SMILES for 3-methyl-4-sulfonylhexa-1,5-diene is C=CC(C(C)C=C)=S(=O)=O.
What is the InChIKey of 3-methyl-4-sulfonylhexa-1,5-diene?
The InChIKey is NLZYSATUYXNFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S/c1-4-6(3)7(5-2)10(8)9/h4-6H,1-2H2,3H3.
What are the key properties of 3-methyl-4-sulfonylhexa-1,5-diene?
3-methyl-4-sulfonylhexa-1,5-diene has a molecular weight of 158.22 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-sulfonylhexa-1,5-diene is sourced from PubChem (CID 21400124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).