6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-thiopyran

C12H18OS — CID 102578465

IUPAC6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-thiopyran
SMILESC=C/C=C(/OCC)C1=CCCC(C)S1
InChIInChI=1S/C12H18OS/c1-4-7-11(13-5-2)12-9-6-8-10(3)14-12/h4,7,9-10H,1,5-6,8H2,2-3H3/b11-7+
InChIKeyQJDTYCHPPBDDNV-YRNVUSSQSA-N
MW210.34 g/mol
LogP3.89
Rot. Bonds4

About 6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-thiopyran

6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-thiopyran (PubChem CID 102578465) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is 6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-thiopyran.

Molecular Properties

Compound Name6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-thiopyran
PubChem CID102578465
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-thiopyran
SMILESC=C/C=C(/OCC)C1=CCCC(C)S1
InChIInChI=1S/C12H18OS/c1-4-7-11(13-5-2)12-9-6-8-10(3)14-12/h4,7,9-10H,1,5-6,8H2,2-3H3/b11-7+
InChIKeyQJDTYCHPPBDDNV-YRNVUSSQSA-N
XLogP3.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-thiopyran?
The IUPAC name of 6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-thiopyran (CID 102578465) is 6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-thiopyran.
What is the SMILES notation for 6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-thiopyran?
The canonical SMILES for 6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-thiopyran is C=C/C=C(/OCC)C1=CCCC(C)S1.
What is the InChIKey of 6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-thiopyran?
The InChIKey is QJDTYCHPPBDDNV-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H18OS/c1-4-7-11(13-5-2)12-9-6-8-10(3)14-12/h4,7,9-10H,1,5-6,8H2,2-3H3/b11-7+.
What are the key properties of 6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-thiopyran?
6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-thiopyran has a molecular weight of 210.34 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-thiopyran is sourced from PubChem (CID 102578465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).