2,2-dimethyl-6-(methylsulfanylmethyl)-5-phenyl-1,3-dioxin-4-one

C14H16O3S — CID 19354595

IUPAC2,2-dimethyl-6-(methylsulfanylmethyl)-5-phenyl-1,3-dioxin-4-one
SMILESCSCC1=C(c2ccccc2)C(=O)OC(C)(C)O1
InChIInChI=1S/C14H16O3S/c1-14(2)16-11(9-18-3)12(13(15)17-14)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyLEHSNXAGONYADS-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.07
Rot. Bonds3

About 2,2-dimethyl-6-(methylsulfanylmethyl)-5-phenyl-1,3-dioxin-4-one

2,2-dimethyl-6-(methylsulfanylmethyl)-5-phenyl-1,3-dioxin-4-one (PubChem CID 19354595) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2,2-dimethyl-6-(methylsulfanylmethyl)-5-phenyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-6-(methylsulfanylmethyl)-5-phenyl-1,3-dioxin-4-one
PubChem CID19354595
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name2,2-dimethyl-6-(methylsulfanylmethyl)-5-phenyl-1,3-dioxin-4-one
SMILESCSCC1=C(c2ccccc2)C(=O)OC(C)(C)O1
InChIInChI=1S/C14H16O3S/c1-14(2)16-11(9-18-3)12(13(15)17-14)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyLEHSNXAGONYADS-UHFFFAOYSA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(methylsulfanylmethyl)-5-phenyl-1,3-dioxin-4-one?
The IUPAC name of 2,2-dimethyl-6-(methylsulfanylmethyl)-5-phenyl-1,3-dioxin-4-one (CID 19354595) is 2,2-dimethyl-6-(methylsulfanylmethyl)-5-phenyl-1,3-dioxin-4-one.
What is the SMILES notation for 2,2-dimethyl-6-(methylsulfanylmethyl)-5-phenyl-1,3-dioxin-4-one?
The canonical SMILES for 2,2-dimethyl-6-(methylsulfanylmethyl)-5-phenyl-1,3-dioxin-4-one is CSCC1=C(c2ccccc2)C(=O)OC(C)(C)O1.
What is the InChIKey of 2,2-dimethyl-6-(methylsulfanylmethyl)-5-phenyl-1,3-dioxin-4-one?
The InChIKey is LEHSNXAGONYADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c1-14(2)16-11(9-18-3)12(13(15)17-14)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-(methylsulfanylmethyl)-5-phenyl-1,3-dioxin-4-one?
2,2-dimethyl-6-(methylsulfanylmethyl)-5-phenyl-1,3-dioxin-4-one has a molecular weight of 264.35 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(methylsulfanylmethyl)-5-phenyl-1,3-dioxin-4-one is sourced from PubChem (CID 19354595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).