ethyl (6R)-6-[(1R)-1-hydroxyethyl]-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate

C12H20O3S — CID 10610321

IUPACethyl (6R)-6-[(1R)-1-hydroxyethyl]-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)[C@]1([C@@H](C)O)CC(C)=C(C)CS1
InChIInChI=1S/C12H20O3S/c1-5-15-11(14)12(10(4)13)6-8(2)9(3)7-16-12/h10,13H,5-7H2,1-4H3/t10-,12-/m1/s1
InChIKeyYBJHBFVXRJJASP-ZYHUDNBSSA-N
MW244.36 g/mol
LogP2.14
Rot. Bonds3

About ethyl (6R)-6-[(1R)-1-hydroxyethyl]-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate

ethyl (6R)-6-[(1R)-1-hydroxyethyl]-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate (PubChem CID 10610321) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is ethyl (6R)-6-[(1R)-1-hydroxyethyl]-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-[(1R)-1-hydroxyethyl]-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate
PubChem CID10610321
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Nameethyl (6R)-6-[(1R)-1-hydroxyethyl]-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)[C@]1([C@@H](C)O)CC(C)=C(C)CS1
InChIInChI=1S/C12H20O3S/c1-5-15-11(14)12(10(4)13)6-8(2)9(3)7-16-12/h10,13H,5-7H2,1-4H3/t10-,12-/m1/s1
InChIKeyYBJHBFVXRJJASP-ZYHUDNBSSA-N
XLogP2.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
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)-6-[(1R)-1-hydroxyethyl]-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate?
The IUPAC name of ethyl (6R)-6-[(1R)-1-hydroxyethyl]-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate (CID 10610321) is ethyl (6R)-6-[(1R)-1-hydroxyethyl]-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate.
What is the SMILES notation for ethyl (6R)-6-[(1R)-1-hydroxyethyl]-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate?
The canonical SMILES for ethyl (6R)-6-[(1R)-1-hydroxyethyl]-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate is CCOC(=O)[C@]1([C@@H](C)O)CC(C)=C(C)CS1.
What is the InChIKey of ethyl (6R)-6-[(1R)-1-hydroxyethyl]-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate?
The InChIKey is YBJHBFVXRJJASP-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H20O3S/c1-5-15-11(14)12(10(4)13)6-8(2)9(3)7-16-12/h10,13H,5-7H2,1-4H3/t10-,12-/m1/s1.
What are the key properties of ethyl (6R)-6-[(1R)-1-hydroxyethyl]-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate?
ethyl (6R)-6-[(1R)-1-hydroxyethyl]-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate has a molecular weight of 244.36 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-[(1R)-1-hydroxyethyl]-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylate is sourced from PubChem (CID 10610321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).