(2R)-2-[(4-methylsulfanylphenoxy)methyl]-2,3-dihydropyran-6-one

C13H14O3S — CID 162668469

IUPAC(2R)-2-[(4-methylsulfanylphenoxy)methyl]-2,3-dihydropyran-6-one
SMILESCSc1ccc(OC[C@H]2CC=CC(=O)O2)cc1
InChIInChI=1S/C13H14O3S/c1-17-12-7-5-10(6-8-12)15-9-11-3-2-4-13(14)16-11/h2,4-8,11H,3,9H2,1H3/t11-/m1/s1
InChIKeyCEFQFGHUVSXSGG-LLVKDONJSA-N
MW250.32 g/mol
LogP2.66
Rot. Bonds4

About (2R)-2-[(4-methylsulfanylphenoxy)methyl]-2,3-dihydropyran-6-one

(2R)-2-[(4-methylsulfanylphenoxy)methyl]-2,3-dihydropyran-6-one (PubChem CID 162668469) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is (2R)-2-[(4-methylsulfanylphenoxy)methyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(4-methylsulfanylphenoxy)methyl]-2,3-dihydropyran-6-one
PubChem CID162668469
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Name(2R)-2-[(4-methylsulfanylphenoxy)methyl]-2,3-dihydropyran-6-one
SMILESCSc1ccc(OC[C@H]2CC=CC(=O)O2)cc1
InChIInChI=1S/C13H14O3S/c1-17-12-7-5-10(6-8-12)15-9-11-3-2-4-13(14)16-11/h2,4-8,11H,3,9H2,1H3/t11-/m1/s1
InChIKeyCEFQFGHUVSXSGG-LLVKDONJSA-N
XLogP2.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methylsulfanylphenoxy)methyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(4-methylsulfanylphenoxy)methyl]-2,3-dihydropyran-6-one (CID 162668469) is (2R)-2-[(4-methylsulfanylphenoxy)methyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(4-methylsulfanylphenoxy)methyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(4-methylsulfanylphenoxy)methyl]-2,3-dihydropyran-6-one is CSc1ccc(OC[C@H]2CC=CC(=O)O2)cc1.
What is the InChIKey of (2R)-2-[(4-methylsulfanylphenoxy)methyl]-2,3-dihydropyran-6-one?
The InChIKey is CEFQFGHUVSXSGG-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14O3S/c1-17-12-7-5-10(6-8-12)15-9-11-3-2-4-13(14)16-11/h2,4-8,11H,3,9H2,1H3/t11-/m1/s1.
What are the key properties of (2R)-2-[(4-methylsulfanylphenoxy)methyl]-2,3-dihydropyran-6-one?
(2R)-2-[(4-methylsulfanylphenoxy)methyl]-2,3-dihydropyran-6-one has a molecular weight of 250.32 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-methylsulfanylphenoxy)methyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 162668469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).