(1E)-2,6-dimethyl-1-methylsulfonylhepta-1,5-diene

C10H18O2S — CID 56942263

IUPAC(1E)-2,6-dimethyl-1-methylsulfonylhepta-1,5-diene
SMILESCC(C)=CCC/C(C)=C/S(C)(=O)=O
InChIInChI=1S/C10H18O2S/c1-9(2)6-5-7-10(3)8-13(4,11)12/h6,8H,5,7H2,1-4H3/b10-8+
InChIKeyXYMVSHOREWBSIN-CSKARUKUSA-N
MW202.32 g/mol
LogP2.68
Rot. Bonds4

About (1E)-2,6-dimethyl-1-methylsulfonylhepta-1,5-diene

(1E)-2,6-dimethyl-1-methylsulfonylhepta-1,5-diene (PubChem CID 56942263) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is (1E)-2,6-dimethyl-1-methylsulfonylhepta-1,5-diene.

Molecular Properties

Compound Name(1E)-2,6-dimethyl-1-methylsulfonylhepta-1,5-diene
PubChem CID56942263
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name(1E)-2,6-dimethyl-1-methylsulfonylhepta-1,5-diene
SMILESCC(C)=CCC/C(C)=C/S(C)(=O)=O
InChIInChI=1S/C10H18O2S/c1-9(2)6-5-7-10(3)8-13(4,11)12/h6,8H,5,7H2,1-4H3/b10-8+
InChIKeyXYMVSHOREWBSIN-CSKARUKUSA-N
XLogP2.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.68
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 (1E)-2,6-dimethyl-1-methylsulfonylhepta-1,5-diene?
The IUPAC name of (1E)-2,6-dimethyl-1-methylsulfonylhepta-1,5-diene (CID 56942263) is (1E)-2,6-dimethyl-1-methylsulfonylhepta-1,5-diene.
What is the SMILES notation for (1E)-2,6-dimethyl-1-methylsulfonylhepta-1,5-diene?
The canonical SMILES for (1E)-2,6-dimethyl-1-methylsulfonylhepta-1,5-diene is CC(C)=CCC/C(C)=C/S(C)(=O)=O.
What is the InChIKey of (1E)-2,6-dimethyl-1-methylsulfonylhepta-1,5-diene?
The InChIKey is XYMVSHOREWBSIN-CSKARUKUSA-N. The full InChI is InChI=1S/C10H18O2S/c1-9(2)6-5-7-10(3)8-13(4,11)12/h6,8H,5,7H2,1-4H3/b10-8+.
What are the key properties of (1E)-2,6-dimethyl-1-methylsulfonylhepta-1,5-diene?
(1E)-2,6-dimethyl-1-methylsulfonylhepta-1,5-diene has a molecular weight of 202.32 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2,6-dimethyl-1-methylsulfonylhepta-1,5-diene is sourced from PubChem (CID 56942263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).