(2R,6R)-6-methyl-2-(2-methylpropylsulfanyl)-(613C)2H-pyran-5-one

C10H16O2S — CID 175799619

IUPAC(2R,6R)-6-methyl-2-(2-methylpropylsulfanyl)-(613C)2H-pyran-5-one
SMILESCC(C)CS[C@@H]1C=CC(=O)[13C@@H](C)O1
InChIInChI=1S/C10H16O2S/c1-7(2)6-13-10-5-4-9(11)8(3)12-10/h4-5,7-8,10H,6H2,1-3H3/t8-,10-/m1/s1/i8+1
InChIKeyANOORAYQSXFSPC-TVRNGWLPSA-N
MW201.30 g/mol
LogP2.25
Rot. Bonds3

About (2R,6R)-6-methyl-2-(2-methylpropylsulfanyl)-(613C)2H-pyran-5-one

(2R,6R)-6-methyl-2-(2-methylpropylsulfanyl)-(613C)2H-pyran-5-one (PubChem CID 175799619) has the molecular formula C10H16O2S and a molecular weight of 201.30 g/mol. Its IUPAC name is (2R,6R)-6-methyl-2-(2-methylpropylsulfanyl)-(613C)2H-pyran-5-one.

Molecular Properties

Compound Name(2R,6R)-6-methyl-2-(2-methylpropylsulfanyl)-(613C)2H-pyran-5-one
PubChem CID175799619
Molecular FormulaC10H16O2S
Molecular Weight201.30 g/mol
Exact Mass201.09
IUPAC Name(2R,6R)-6-methyl-2-(2-methylpropylsulfanyl)-(613C)2H-pyran-5-one
SMILESCC(C)CS[C@@H]1C=CC(=O)[13C@@H](C)O1
InChIInChI=1S/C10H16O2S/c1-7(2)6-13-10-5-4-9(11)8(3)12-10/h4-5,7-8,10H,6H2,1-3H3/t8-,10-/m1/s1/i8+1
InChIKeyANOORAYQSXFSPC-TVRNGWLPSA-N
XLogP2.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.30
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-6-methyl-2-(2-methylpropylsulfanyl)-(613C)2H-pyran-5-one?
The IUPAC name of (2R,6R)-6-methyl-2-(2-methylpropylsulfanyl)-(613C)2H-pyran-5-one (CID 175799619) is (2R,6R)-6-methyl-2-(2-methylpropylsulfanyl)-(613C)2H-pyran-5-one.
What is the SMILES notation for (2R,6R)-6-methyl-2-(2-methylpropylsulfanyl)-(613C)2H-pyran-5-one?
The canonical SMILES for (2R,6R)-6-methyl-2-(2-methylpropylsulfanyl)-(613C)2H-pyran-5-one is CC(C)CS[C@@H]1C=CC(=O)[13C@@H](C)O1.
What is the InChIKey of (2R,6R)-6-methyl-2-(2-methylpropylsulfanyl)-(613C)2H-pyran-5-one?
The InChIKey is ANOORAYQSXFSPC-TVRNGWLPSA-N. The full InChI is InChI=1S/C10H16O2S/c1-7(2)6-13-10-5-4-9(11)8(3)12-10/h4-5,7-8,10H,6H2,1-3H3/t8-,10-/m1/s1/i8+1.
What are the key properties of (2R,6R)-6-methyl-2-(2-methylpropylsulfanyl)-(613C)2H-pyran-5-one?
(2R,6R)-6-methyl-2-(2-methylpropylsulfanyl)-(613C)2H-pyran-5-one has a molecular weight of 201.30 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-6-methyl-2-(2-methylpropylsulfanyl)-(613C)2H-pyran-5-one is sourced from PubChem (CID 175799619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).