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

C11H16OS — CID 102578463

IUPAC6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-thiopyran
SMILESC=C/C=C(/OCC)C1=CCCCS1
InChIInChI=1S/C11H16OS/c1-3-7-10(12-4-2)11-8-5-6-9-13-11/h3,7-8H,1,4-6,9H2,2H3/b10-7+
InChIKeyBTAMPKSPEHPLHF-JXMROGBWSA-N
MW196.31 g/mol
LogP3.50
Rot. Bonds4

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

6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-thiopyran (PubChem CID 102578463) has the molecular formula C11H16OS and a molecular weight of 196.31 g/mol. Its IUPAC name is 6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-thiopyran.

Molecular Properties

Compound Name6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-thiopyran
PubChem CID102578463
Molecular FormulaC11H16OS
Molecular Weight196.31 g/mol
Exact Mass196.09
IUPAC Name6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-thiopyran
SMILESC=C/C=C(/OCC)C1=CCCCS1
InChIInChI=1S/C11H16OS/c1-3-7-10(12-4-2)11-8-5-6-9-13-11/h3,7-8H,1,4-6,9H2,2H3/b10-7+
InChIKeyBTAMPKSPEHPLHF-JXMROGBWSA-N
XLogP3.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 53.50
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]-3,4-dihydro-2H-thiopyran?
The IUPAC name of 6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-thiopyran (CID 102578463) is 6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-thiopyran.
What is the SMILES notation for 6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-thiopyran?
The canonical SMILES for 6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-thiopyran is C=C/C=C(/OCC)C1=CCCCS1.
What is the InChIKey of 6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-thiopyran?
The InChIKey is BTAMPKSPEHPLHF-JXMROGBWSA-N. The full InChI is InChI=1S/C11H16OS/c1-3-7-10(12-4-2)11-8-5-6-9-13-11/h3,7-8H,1,4-6,9H2,2H3/b10-7+.
What are the key properties of 6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-thiopyran?
6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-thiopyran has a molecular weight of 196.31 g/mol, XLogP of 3.50, 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]-3,4-dihydro-2H-thiopyran is sourced from PubChem (CID 102578463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).