ethyl (6R)-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate

C11H18O2S2 — CID 102048247

IUPACethyl (6R)-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)[C@@]1(SC)CC(C)=C(C)CS1
InChIInChI=1S/C11H18O2S2/c1-5-13-10(12)11(14-4)6-8(2)9(3)7-15-11/h5-7H2,1-4H3/t11-/m1/s1
InChIKeyGTAXFMQTSFRSCB-LLVKDONJSA-N
MW246.40 g/mol
LogP3.08
Rot. Bonds3

About ethyl (6R)-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate

ethyl (6R)-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate (PubChem CID 102048247) has the molecular formula C11H18O2S2 and a molecular weight of 246.40 g/mol. Its IUPAC name is ethyl (6R)-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
PubChem CID102048247
Molecular FormulaC11H18O2S2
Molecular Weight246.40 g/mol
Exact Mass246.07
IUPAC Nameethyl (6R)-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)[C@@]1(SC)CC(C)=C(C)CS1
InChIInChI=1S/C11H18O2S2/c1-5-13-10(12)11(14-4)6-8(2)9(3)7-15-11/h5-7H2,1-4H3/t11-/m1/s1
InChIKeyGTAXFMQTSFRSCB-LLVKDONJSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl (6R)-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
The IUPAC name of ethyl (6R)-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate (CID 102048247) is ethyl (6R)-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate.
What is the SMILES notation for ethyl (6R)-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
The canonical SMILES for ethyl (6R)-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate is CCOC(=O)[C@@]1(SC)CC(C)=C(C)CS1.
What is the InChIKey of ethyl (6R)-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
The InChIKey is GTAXFMQTSFRSCB-LLVKDONJSA-N. The full InChI is InChI=1S/C11H18O2S2/c1-5-13-10(12)11(14-4)6-8(2)9(3)7-15-11/h5-7H2,1-4H3/t11-/m1/s1.
What are the key properties of ethyl (6R)-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
ethyl (6R)-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate has a molecular weight of 246.40 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate is sourced from PubChem (CID 102048247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).