methyl (1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate

C10H16O3S — CID 134988670

IUPACmethyl (1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate
SMILESCOC(=O)[C@@]1(C)CC(C)=C(C)C[S@@]1=O
InChIInChI=1S/C10H16O3S/c1-7-5-10(3,9(11)13-4)14(12)6-8(7)2/h5-6H2,1-4H3/t10-,14+/m1/s1
InChIKeyAPJMQSFRZFBEBZ-YGRLFVJLSA-N
MW216.30 g/mol
LogP1.41
Rot. Bonds1

About methyl (1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate

methyl (1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate (PubChem CID 134988670) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is methyl (1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate
PubChem CID134988670
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Namemethyl (1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate
SMILESCOC(=O)[C@@]1(C)CC(C)=C(C)C[S@@]1=O
InChIInChI=1S/C10H16O3S/c1-7-5-10(3,9(11)13-4)14(12)6-8(7)2/h5-6H2,1-4H3/t10-,14+/m1/s1
InChIKeyAPJMQSFRZFBEBZ-YGRLFVJLSA-N
XLogP1.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate?
The IUPAC name of methyl (1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate (CID 134988670) is methyl (1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate.
What is the SMILES notation for methyl (1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate?
The canonical SMILES for methyl (1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate is COC(=O)[C@@]1(C)CC(C)=C(C)C[S@@]1=O.
What is the InChIKey of methyl (1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate?
The InChIKey is APJMQSFRZFBEBZ-YGRLFVJLSA-N. The full InChI is InChI=1S/C10H16O3S/c1-7-5-10(3,9(11)13-4)14(12)6-8(7)2/h5-6H2,1-4H3/t10-,14+/m1/s1.
What are the key properties of methyl (1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate?
methyl (1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate has a molecular weight of 216.30 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate is sourced from PubChem (CID 134988670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).