1,1-dimethoxy-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one

C12H16O4S — CID 11065040

IUPAC1,1-dimethoxy-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one
SMILESCOC(OC)C(=O)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O4S/c1-9-4-6-10(7-5-9)17(14)8-11(13)12(15-2)16-3/h4-7,12H,8H2,1-3H3/t17-/m1/s1
InChIKeyNFZSOZMSTIQCCK-QGZVFWFLSA-N
MW256.32 g/mol
LogP1.29
Rot. Bonds6

About 1,1-dimethoxy-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one

1,1-dimethoxy-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one (PubChem CID 11065040) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 1,1-dimethoxy-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one.

Molecular Properties

Compound Name1,1-dimethoxy-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one
PubChem CID11065040
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name1,1-dimethoxy-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one
SMILESCOC(OC)C(=O)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O4S/c1-9-4-6-10(7-5-9)17(14)8-11(13)12(15-2)16-3/h4-7,12H,8H2,1-3H3/t17-/m1/s1
InChIKeyNFZSOZMSTIQCCK-QGZVFWFLSA-N
XLogP1.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one?
The IUPAC name of 1,1-dimethoxy-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one (CID 11065040) is 1,1-dimethoxy-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one.
What is the SMILES notation for 1,1-dimethoxy-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one?
The canonical SMILES for 1,1-dimethoxy-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one is COC(OC)C(=O)C[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of 1,1-dimethoxy-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one?
The InChIKey is NFZSOZMSTIQCCK-QGZVFWFLSA-N. The full InChI is InChI=1S/C12H16O4S/c1-9-4-6-10(7-5-9)17(14)8-11(13)12(15-2)16-3/h4-7,12H,8H2,1-3H3/t17-/m1/s1.
What are the key properties of 1,1-dimethoxy-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one?
1,1-dimethoxy-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one has a molecular weight of 256.32 g/mol, XLogP of 1.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-one is sourced from PubChem (CID 11065040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).