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

C7H10O3S — CID 10654820

IUPACmethyl (1R,2S)-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate
SMILESCOC(=O)[C@@H]1CC=CC[S@]1=O
InChIInChI=1S/C7H10O3S/c1-10-7(8)6-4-2-3-5-11(6)9/h2-3,6H,4-5H2,1H3/t6-,11+/m0/s1
InChIKeyYUPZCHXGCQRJHT-UPONEAKYSA-N
MW174.22 g/mol
LogP0.24
Rot. Bonds1

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

methyl (1R,2S)-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate (PubChem CID 10654820) has the molecular formula C7H10O3S and a molecular weight of 174.22 g/mol. Its IUPAC name is methyl (1R,2S)-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S)-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate
PubChem CID10654820
Molecular FormulaC7H10O3S
Molecular Weight174.22 g/mol
Exact Mass174.04
IUPAC Namemethyl (1R,2S)-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate
SMILESCOC(=O)[C@@H]1CC=CC[S@]1=O
InChIInChI=1S/C7H10O3S/c1-10-7(8)6-4-2-3-5-11(6)9/h2-3,6H,4-5H2,1H3/t6-,11+/m0/s1
InChIKeyYUPZCHXGCQRJHT-UPONEAKYSA-N
XLogP0.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S)-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate?
The IUPAC name of methyl (1R,2S)-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate (CID 10654820) is methyl (1R,2S)-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate.
What is the SMILES notation for methyl (1R,2S)-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate?
The canonical SMILES for methyl (1R,2S)-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate is COC(=O)[C@@H]1CC=CC[S@]1=O.
What is the InChIKey of methyl (1R,2S)-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate?
The InChIKey is YUPZCHXGCQRJHT-UPONEAKYSA-N. The full InChI is InChI=1S/C7H10O3S/c1-10-7(8)6-4-2-3-5-11(6)9/h2-3,6H,4-5H2,1H3/t6-,11+/m0/s1.
What are the key properties of methyl (1R,2S)-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate?
methyl (1R,2S)-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate has a molecular weight of 174.22 g/mol, XLogP of 0.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S)-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate is sourced from PubChem (CID 10654820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).