ethyl 3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylate

C10H14O4S — CID 122669031

IUPACethyl 3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylate
SMILESCCOC(=O)C1=CCOCC1SC(C)=O
InChIInChI=1S/C10H14O4S/c1-3-14-10(12)8-4-5-13-6-9(8)15-7(2)11/h4,9H,3,5-6H2,1-2H3
InChIKeyBVJHUUHRUCVFSR-UHFFFAOYSA-N
MW230.28 g/mol
LogP1.15
Rot. Bonds3

About ethyl 3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylate

ethyl 3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylate (PubChem CID 122669031) has the molecular formula C10H14O4S and a molecular weight of 230.28 g/mol. Its IUPAC name is ethyl 3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylate
PubChem CID122669031
Molecular FormulaC10H14O4S
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Nameethyl 3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylate
SMILESCCOC(=O)C1=CCOCC1SC(C)=O
InChIInChI=1S/C10H14O4S/c1-3-14-10(12)8-4-5-13-6-9(8)15-7(2)11/h4,9H,3,5-6H2,1-2H3
InChIKeyBVJHUUHRUCVFSR-UHFFFAOYSA-N
XLogP1.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylate?
The IUPAC name of ethyl 3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylate (CID 122669031) is ethyl 3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylate.
What is the SMILES notation for ethyl 3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylate?
The canonical SMILES for ethyl 3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylate is CCOC(=O)C1=CCOCC1SC(C)=O.
What is the InChIKey of ethyl 3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylate?
The InChIKey is BVJHUUHRUCVFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S/c1-3-14-10(12)8-4-5-13-6-9(8)15-7(2)11/h4,9H,3,5-6H2,1-2H3.
What are the key properties of ethyl 3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylate?
ethyl 3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylate has a molecular weight of 230.28 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylate is sourced from PubChem (CID 122669031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).