(3R)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-one

C13H18O4S — CID 23259845

IUPAC(3R)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-one
SMILESCOC(OC)C(=O)[C@@H](C)S(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O4S/c1-9-5-7-11(8-6-9)18(15)10(2)12(14)13(16-3)17-4/h5-8,10,13H,1-4H3/t10-,18?/m1/s1
InChIKeyNAHZSEUFKNKRRP-DMPGVRBJSA-N
MW270.35 g/mol
LogP1.68
Rot. Bonds6

About (3R)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-one

(3R)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-one (PubChem CID 23259845) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is (3R)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-one.

Molecular Properties

Compound Name(3R)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-one
PubChem CID23259845
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name(3R)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-one
SMILESCOC(OC)C(=O)[C@@H](C)S(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O4S/c1-9-5-7-11(8-6-9)18(15)10(2)12(14)13(16-3)17-4/h5-8,10,13H,1-4H3/t10-,18?/m1/s1
InChIKeyNAHZSEUFKNKRRP-DMPGVRBJSA-N
XLogP1.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.68
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 (3R)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-one?
The IUPAC name of (3R)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-one (CID 23259845) is (3R)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-one.
What is the SMILES notation for (3R)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-one?
The canonical SMILES for (3R)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-one is COC(OC)C(=O)[C@@H](C)S(=O)c1ccc(C)cc1.
What is the InChIKey of (3R)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-one?
The InChIKey is NAHZSEUFKNKRRP-DMPGVRBJSA-N. The full InChI is InChI=1S/C13H18O4S/c1-9-5-7-11(8-6-9)18(15)10(2)12(14)13(16-3)17-4/h5-8,10,13H,1-4H3/t10-,18?/m1/s1.
What are the key properties of (3R)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-one?
(3R)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-one has a molecular weight of 270.35 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,1-dimethoxy-3-(4-methylphenyl)sulfinylbutan-2-one is sourced from PubChem (CID 23259845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).