4-methoxy-2-methyl-2-[(1E)-4-methylpenta-1,3-dienyl]thietane

C11H18OS — CID 118447639

IUPAC4-methoxy-2-methyl-2-[(1E)-4-methylpenta-1,3-dienyl]thietane
SMILESCOC1CC(C)(/C=C/C=C(C)C)S1
InChIInChI=1S/C11H18OS/c1-9(2)6-5-7-11(3)8-10(12-4)13-11/h5-7,10H,8H2,1-4H3/b7-5+
InChIKeyRKGBTUHIIMAIKJ-FNORWQNLSA-N
MW198.33 g/mol
LogP3.38
Rot. Bonds3

About 4-methoxy-2-methyl-2-[(1E)-4-methylpenta-1,3-dienyl]thietane

4-methoxy-2-methyl-2-[(1E)-4-methylpenta-1,3-dienyl]thietane (PubChem CID 118447639) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is 4-methoxy-2-methyl-2-[(1E)-4-methylpenta-1,3-dienyl]thietane.

Molecular Properties

Compound Name4-methoxy-2-methyl-2-[(1E)-4-methylpenta-1,3-dienyl]thietane
PubChem CID118447639
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC Name4-methoxy-2-methyl-2-[(1E)-4-methylpenta-1,3-dienyl]thietane
SMILESCOC1CC(C)(/C=C/C=C(C)C)S1
InChIInChI=1S/C11H18OS/c1-9(2)6-5-7-11(3)8-10(12-4)13-11/h5-7,10H,8H2,1-4H3/b7-5+
InChIKeyRKGBTUHIIMAIKJ-FNORWQNLSA-N
XLogP3.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.38
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 4-methoxy-2-methyl-2-[(1E)-4-methylpenta-1,3-dienyl]thietane?
The IUPAC name of 4-methoxy-2-methyl-2-[(1E)-4-methylpenta-1,3-dienyl]thietane (CID 118447639) is 4-methoxy-2-methyl-2-[(1E)-4-methylpenta-1,3-dienyl]thietane.
What is the SMILES notation for 4-methoxy-2-methyl-2-[(1E)-4-methylpenta-1,3-dienyl]thietane?
The canonical SMILES for 4-methoxy-2-methyl-2-[(1E)-4-methylpenta-1,3-dienyl]thietane is COC1CC(C)(/C=C/C=C(C)C)S1.
What is the InChIKey of 4-methoxy-2-methyl-2-[(1E)-4-methylpenta-1,3-dienyl]thietane?
The InChIKey is RKGBTUHIIMAIKJ-FNORWQNLSA-N. The full InChI is InChI=1S/C11H18OS/c1-9(2)6-5-7-11(3)8-10(12-4)13-11/h5-7,10H,8H2,1-4H3/b7-5+.
What are the key properties of 4-methoxy-2-methyl-2-[(1E)-4-methylpenta-1,3-dienyl]thietane?
4-methoxy-2-methyl-2-[(1E)-4-methylpenta-1,3-dienyl]thietane has a molecular weight of 198.33 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methyl-2-[(1E)-4-methylpenta-1,3-dienyl]thietane is sourced from PubChem (CID 118447639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).