4-ethyl-3,6-dihydro-2H-thiopyran 1-oxide

C7H12OS — CID 129208922

IUPAC4-ethyl-3,6-dihydro-2H-thiopyran 1-oxide
SMILESCCC1=CCS(=O)CC1
InChIInChI=1S/C7H12OS/c1-2-7-3-5-9(8)6-4-7/h3H,2,4-6H2,1H3
InChIKeyPJSXNPKKLGPMHN-UHFFFAOYSA-N
MW144.24 g/mol
LogP1.48
Rot. Bonds1

About 4-ethyl-3,6-dihydro-2H-thiopyran 1-oxide

4-ethyl-3,6-dihydro-2H-thiopyran 1-oxide (PubChem CID 129208922) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is 4-ethyl-3,6-dihydro-2H-thiopyran 1-oxide.

Molecular Properties

Compound Name4-ethyl-3,6-dihydro-2H-thiopyran 1-oxide
PubChem CID129208922
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name4-ethyl-3,6-dihydro-2H-thiopyran 1-oxide
SMILESCCC1=CCS(=O)CC1
InChIInChI=1S/C7H12OS/c1-2-7-3-5-9(8)6-4-7/h3H,2,4-6H2,1H3
InChIKeyPJSXNPKKLGPMHN-UHFFFAOYSA-N
XLogP1.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-ethyl-3,6-dihydro-2H-thiopyran 1-oxide?
The IUPAC name of 4-ethyl-3,6-dihydro-2H-thiopyran 1-oxide (CID 129208922) is 4-ethyl-3,6-dihydro-2H-thiopyran 1-oxide.
What is the SMILES notation for 4-ethyl-3,6-dihydro-2H-thiopyran 1-oxide?
The canonical SMILES for 4-ethyl-3,6-dihydro-2H-thiopyran 1-oxide is CCC1=CCS(=O)CC1.
What is the InChIKey of 4-ethyl-3,6-dihydro-2H-thiopyran 1-oxide?
The InChIKey is PJSXNPKKLGPMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS/c1-2-7-3-5-9(8)6-4-7/h3H,2,4-6H2,1H3.
What are the key properties of 4-ethyl-3,6-dihydro-2H-thiopyran 1-oxide?
4-ethyl-3,6-dihydro-2H-thiopyran 1-oxide has a molecular weight of 144.24 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3,6-dihydro-2H-thiopyran 1-oxide is sourced from PubChem (CID 129208922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).