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

C8H12O3S — CID 89003735

IUPACethyl 3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate
SMILESCCOC(=O)C1=CCOCC1S
InChIInChI=1S/C8H12O3S/c1-2-11-8(9)6-3-4-10-5-7(6)12/h3,7,12H,2,4-5H2,1H3
InChIKeyXHDKMGANDIQFAA-UHFFFAOYSA-N
MW188.25 g/mol
LogP0.80
Rot. Bonds2

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

ethyl 3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate (PubChem CID 89003735) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is ethyl 3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate
PubChem CID89003735
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Nameethyl 3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate
SMILESCCOC(=O)C1=CCOCC1S
InChIInChI=1S/C8H12O3S/c1-2-11-8(9)6-3-4-10-5-7(6)12/h3,7,12H,2,4-5H2,1H3
InChIKeyXHDKMGANDIQFAA-UHFFFAOYSA-N
XLogP0.80
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate?
The IUPAC name of ethyl 3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate (CID 89003735) is ethyl 3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate.
What is the SMILES notation for ethyl 3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate?
The canonical SMILES for ethyl 3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate is CCOC(=O)C1=CCOCC1S.
What is the InChIKey of ethyl 3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate?
The InChIKey is XHDKMGANDIQFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c1-2-11-8(9)6-3-4-10-5-7(6)12/h3,7,12H,2,4-5H2,1H3.
What are the key properties of ethyl 3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate?
ethyl 3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate has a molecular weight of 188.25 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylate is sourced from PubChem (CID 89003735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).