propan-2-yl (5R,6S)-6-ethylsulfanyl-3-methyl-5-(2-oxoethyl)-2,5-dihydrothiopyran-6-carboxylate

C14H22O3S2 — CID 71659512

IUPACpropan-2-yl (5R,6S)-6-ethylsulfanyl-3-methyl-5-(2-oxoethyl)-2,5-dihydrothiopyran-6-carboxylate
SMILESCCS[C@]1(C(=O)OC(C)C)SCC(C)=C[C@H]1CC=O
InChIInChI=1S/C14H22O3S2/c1-5-18-14(13(16)17-10(2)3)12(6-7-15)8-11(4)9-19-14/h7-8,10,12H,5-6,9H2,1-4H3/t12-,14+/m1/s1
InChIKeyXBUMBJRQLZFNBY-OCCSQVGLSA-N
MW302.46 g/mol
LogP3.29
Rot. Bonds6

About propan-2-yl (5R,6S)-6-ethylsulfanyl-3-methyl-5-(2-oxoethyl)-2,5-dihydrothiopyran-6-carboxylate

propan-2-yl (5R,6S)-6-ethylsulfanyl-3-methyl-5-(2-oxoethyl)-2,5-dihydrothiopyran-6-carboxylate (PubChem CID 71659512) has the molecular formula C14H22O3S2 and a molecular weight of 302.46 g/mol. Its IUPAC name is propan-2-yl (5R,6S)-6-ethylsulfanyl-3-methyl-5-(2-oxoethyl)-2,5-dihydrothiopyran-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (5R,6S)-6-ethylsulfanyl-3-methyl-5-(2-oxoethyl)-2,5-dihydrothiopyran-6-carboxylate
PubChem CID71659512
Molecular FormulaC14H22O3S2
Molecular Weight302.46 g/mol
Exact Mass302.10
IUPAC Namepropan-2-yl (5R,6S)-6-ethylsulfanyl-3-methyl-5-(2-oxoethyl)-2,5-dihydrothiopyran-6-carboxylate
SMILESCCS[C@]1(C(=O)OC(C)C)SCC(C)=C[C@H]1CC=O
InChIInChI=1S/C14H22O3S2/c1-5-18-14(13(16)17-10(2)3)12(6-7-15)8-11(4)9-19-14/h7-8,10,12H,5-6,9H2,1-4H3/t12-,14+/m1/s1
InChIKeyXBUMBJRQLZFNBY-OCCSQVGLSA-N
XLogP3.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (5R,6S)-6-ethylsulfanyl-3-methyl-5-(2-oxoethyl)-2,5-dihydrothiopyran-6-carboxylate?
The IUPAC name of propan-2-yl (5R,6S)-6-ethylsulfanyl-3-methyl-5-(2-oxoethyl)-2,5-dihydrothiopyran-6-carboxylate (CID 71659512) is propan-2-yl (5R,6S)-6-ethylsulfanyl-3-methyl-5-(2-oxoethyl)-2,5-dihydrothiopyran-6-carboxylate.
What is the SMILES notation for propan-2-yl (5R,6S)-6-ethylsulfanyl-3-methyl-5-(2-oxoethyl)-2,5-dihydrothiopyran-6-carboxylate?
The canonical SMILES for propan-2-yl (5R,6S)-6-ethylsulfanyl-3-methyl-5-(2-oxoethyl)-2,5-dihydrothiopyran-6-carboxylate is CCS[C@]1(C(=O)OC(C)C)SCC(C)=C[C@H]1CC=O.
What is the InChIKey of propan-2-yl (5R,6S)-6-ethylsulfanyl-3-methyl-5-(2-oxoethyl)-2,5-dihydrothiopyran-6-carboxylate?
The InChIKey is XBUMBJRQLZFNBY-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H22O3S2/c1-5-18-14(13(16)17-10(2)3)12(6-7-15)8-11(4)9-19-14/h7-8,10,12H,5-6,9H2,1-4H3/t12-,14+/m1/s1.
What are the key properties of propan-2-yl (5R,6S)-6-ethylsulfanyl-3-methyl-5-(2-oxoethyl)-2,5-dihydrothiopyran-6-carboxylate?
propan-2-yl (5R,6S)-6-ethylsulfanyl-3-methyl-5-(2-oxoethyl)-2,5-dihydrothiopyran-6-carboxylate has a molecular weight of 302.46 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (5R,6S)-6-ethylsulfanyl-3-methyl-5-(2-oxoethyl)-2,5-dihydrothiopyran-6-carboxylate is sourced from PubChem (CID 71659512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).