methyl (1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate

C9H14O3S — CID 134989012

IUPACmethyl (1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate
SMILESCOC(=O)[C@H]1CC(C)=C(C)C[S@@]1=O
InChIInChI=1S/C9H14O3S/c1-6-4-8(9(10)12-3)13(11)5-7(6)2/h8H,4-5H2,1-3H3/t8-,13+/m1/s1
InChIKeyAXELZSBOUDARGF-OQPBUACISA-N
MW202.27 g/mol
LogP1.02
Rot. Bonds1

About methyl (1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate

methyl (1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate (PubChem CID 134989012) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is methyl (1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate
PubChem CID134989012
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Namemethyl (1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate
SMILESCOC(=O)[C@H]1CC(C)=C(C)C[S@@]1=O
InChIInChI=1S/C9H14O3S/c1-6-4-8(9(10)12-3)13(11)5-7(6)2/h8H,4-5H2,1-3H3/t8-,13+/m1/s1
InChIKeyAXELZSBOUDARGF-OQPBUACISA-N
XLogP1.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 51.02
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,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate?
The IUPAC name of methyl (1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate (CID 134989012) is methyl (1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate.
What is the SMILES notation for methyl (1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate?
The canonical SMILES for methyl (1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate is COC(=O)[C@H]1CC(C)=C(C)C[S@@]1=O.
What is the InChIKey of methyl (1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate?
The InChIKey is AXELZSBOUDARGF-OQPBUACISA-N. The full InChI is InChI=1S/C9H14O3S/c1-6-4-8(9(10)12-3)13(11)5-7(6)2/h8H,4-5H2,1-3H3/t8-,13+/m1/s1.
What are the key properties of methyl (1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate?
methyl (1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate has a molecular weight of 202.27 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate is sourced from PubChem (CID 134989012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).