triethyl (2S,5S)-2-methyl-2,5-dihydrothiopyran-5,6,6-tricarboxylate

C15H22O6S — CID 134924679

IUPACtriethyl (2S,5S)-2-methyl-2,5-dihydrothiopyran-5,6,6-tricarboxylate
SMILESCCOC(=O)[C@@H]1C=C[C@H](C)SC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H22O6S/c1-5-19-12(16)11-9-8-10(4)22-15(11,13(17)20-6-2)14(18)21-7-3/h8-11H,5-7H2,1-4H3/t10-,11-/m0/s1
InChIKeyRYNKMFJOTRMHNK-QWRGUYRKSA-N
MW330.40 g/mol
LogP1.72
Rot. Bonds6

About triethyl (2S,5S)-2-methyl-2,5-dihydrothiopyran-5,6,6-tricarboxylate

triethyl (2S,5S)-2-methyl-2,5-dihydrothiopyran-5,6,6-tricarboxylate (PubChem CID 134924679) has the molecular formula C15H22O6S and a molecular weight of 330.40 g/mol. Its IUPAC name is triethyl (2S,5S)-2-methyl-2,5-dihydrothiopyran-5,6,6-tricarboxylate.

Molecular Properties

Compound Nametriethyl (2S,5S)-2-methyl-2,5-dihydrothiopyran-5,6,6-tricarboxylate
PubChem CID134924679
Molecular FormulaC15H22O6S
Molecular Weight330.40 g/mol
Exact Mass330.11
IUPAC Nametriethyl (2S,5S)-2-methyl-2,5-dihydrothiopyran-5,6,6-tricarboxylate
SMILESCCOC(=O)[C@@H]1C=C[C@H](C)SC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H22O6S/c1-5-19-12(16)11-9-8-10(4)22-15(11,13(17)20-6-2)14(18)21-7-3/h8-11H,5-7H2,1-4H3/t10-,11-/m0/s1
InChIKeyRYNKMFJOTRMHNK-QWRGUYRKSA-N
XLogP1.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Diethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate
CID 15180550
Diethyl 2,5-dihydrothiopyran-6,6-dicarboxylate
CID 86037814
methyl (11S)-3,3-dimethyl-1,5-dioxo-2,4-dioxa-7-thiaspiro[5.5]undec-9-ene-11-carboxylate
CID 139090810
diethyl 2-[(E)-5-methylsulfanylpent-2-enyl]propanedioate
CID 10492573
diethyl 2-[(E)-6-methylsulfanylhex-2-enyl]propanedioate
CID 10517486
diethyl 2-[(E)-6-methylsulfanylhex-3-en-2-yl]propanedioate
CID 10565315
diethyl 2-[(E)-5-propan-2-ylsulfanylpent-2-enyl]propanedioate
CID 10566299
diethyl 2-[(Z)-3-methyl-5-methylsulfanylpent-2-enyl]propanedioate
CID 10661031
Dimethyl 2,5-dihydrothiopyran-6,6-dicarboxylate
CID 11481343
dimethyl 2-[(E)-5-oxo-5-propan-2-ylsulfanylpent-2-enyl]propanedioate
CID 25194305
Diethyl 3-methyl-3,6-dihydro-2H-thiopyran-2,2-dicarboxylate
CID 71338782
diethyl (2S,3R,6S)-6-methoxy-3,6-dihydro-2H-thiopyran-2,3-dicarboxylate
CID 101028103

Frequently Asked Questions

What is the IUPAC name of triethyl (2S,5S)-2-methyl-2,5-dihydrothiopyran-5,6,6-tricarboxylate?
The IUPAC name of triethyl (2S,5S)-2-methyl-2,5-dihydrothiopyran-5,6,6-tricarboxylate (CID 134924679) is triethyl (2S,5S)-2-methyl-2,5-dihydrothiopyran-5,6,6-tricarboxylate.
What is the SMILES notation for triethyl (2S,5S)-2-methyl-2,5-dihydrothiopyran-5,6,6-tricarboxylate?
The canonical SMILES for triethyl (2S,5S)-2-methyl-2,5-dihydrothiopyran-5,6,6-tricarboxylate is CCOC(=O)[C@@H]1C=C[C@H](C)SC1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl (2S,5S)-2-methyl-2,5-dihydrothiopyran-5,6,6-tricarboxylate?
The InChIKey is RYNKMFJOTRMHNK-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H22O6S/c1-5-19-12(16)11-9-8-10(4)22-15(11,13(17)20-6-2)14(18)21-7-3/h8-11H,5-7H2,1-4H3/t10-,11-/m0/s1.
What are the key properties of triethyl (2S,5S)-2-methyl-2,5-dihydrothiopyran-5,6,6-tricarboxylate?
triethyl (2S,5S)-2-methyl-2,5-dihydrothiopyran-5,6,6-tricarboxylate has a molecular weight of 330.40 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl (2S,5S)-2-methyl-2,5-dihydrothiopyran-5,6,6-tricarboxylate is sourced from PubChem (CID 134924679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).