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

C11H18OS — CID 123556590

IUPAC4-methoxy-2-methyl-2-(4-methylpenta-1,3-dienyl)thietane
SMILESCOC1CC(C)(C=CC=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
InChIKeyRKGBTUHIIMAIKJ-UHFFFAOYSA-N
MW198.33 g/mol
LogP3.38
Rot. Bonds3

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

4-methoxy-2-methyl-2-(4-methylpenta-1,3-dienyl)thietane (PubChem CID 123556590) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is 4-methoxy-2-methyl-2-(4-methylpenta-1,3-dienyl)thietane.

Molecular Properties

Compound Name4-methoxy-2-methyl-2-(4-methylpenta-1,3-dienyl)thietane
PubChem CID123556590
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC Name4-methoxy-2-methyl-2-(4-methylpenta-1,3-dienyl)thietane
SMILESCOC1CC(C)(C=CC=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
InChIKeyRKGBTUHIIMAIKJ-UHFFFAOYSA-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-(4-methylpenta-1,3-dienyl)thietane?
The IUPAC name of 4-methoxy-2-methyl-2-(4-methylpenta-1,3-dienyl)thietane (CID 123556590) is 4-methoxy-2-methyl-2-(4-methylpenta-1,3-dienyl)thietane.
What is the SMILES notation for 4-methoxy-2-methyl-2-(4-methylpenta-1,3-dienyl)thietane?
The canonical SMILES for 4-methoxy-2-methyl-2-(4-methylpenta-1,3-dienyl)thietane is COC1CC(C)(C=CC=C(C)C)S1.
What is the InChIKey of 4-methoxy-2-methyl-2-(4-methylpenta-1,3-dienyl)thietane?
The InChIKey is RKGBTUHIIMAIKJ-UHFFFAOYSA-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.
What are the key properties of 4-methoxy-2-methyl-2-(4-methylpenta-1,3-dienyl)thietane?
4-methoxy-2-methyl-2-(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-(4-methylpenta-1,3-dienyl)thietane is sourced from PubChem (CID 123556590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).