3-methylsulfonylhepta-1,6-diene

C8H14O2S — CID 45034582

IUPAC3-methylsulfonylhepta-1,6-diene
SMILESC=CCCC(C=C)S(C)(=O)=O
InChIInChI=1S/C8H14O2S/c1-4-6-7-8(5-2)11(3,9)10/h4-5,8H,1-2,6-7H2,3H3
InChIKeyHNCMJPNEUCLHIU-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.55
Rot. Bonds5

About 3-methylsulfonylhepta-1,6-diene

3-methylsulfonylhepta-1,6-diene (PubChem CID 45034582) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 3-methylsulfonylhepta-1,6-diene.

Molecular Properties

Compound Name3-methylsulfonylhepta-1,6-diene
PubChem CID45034582
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name3-methylsulfonylhepta-1,6-diene
SMILESC=CCCC(C=C)S(C)(=O)=O
InChIInChI=1S/C8H14O2S/c1-4-6-7-8(5-2)11(3,9)10/h4-5,8H,1-2,6-7H2,3H3
InChIKeyHNCMJPNEUCLHIU-UHFFFAOYSA-N
XLogP1.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonylhepta-1,6-diene?
The IUPAC name of 3-methylsulfonylhepta-1,6-diene (CID 45034582) is 3-methylsulfonylhepta-1,6-diene.
What is the SMILES notation for 3-methylsulfonylhepta-1,6-diene?
The canonical SMILES for 3-methylsulfonylhepta-1,6-diene is C=CCCC(C=C)S(C)(=O)=O.
What is the InChIKey of 3-methylsulfonylhepta-1,6-diene?
The InChIKey is HNCMJPNEUCLHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-4-6-7-8(5-2)11(3,9)10/h4-5,8H,1-2,6-7H2,3H3.
What are the key properties of 3-methylsulfonylhepta-1,6-diene?
3-methylsulfonylhepta-1,6-diene has a molecular weight of 174.26 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylhepta-1,6-diene is sourced from PubChem (CID 45034582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).