9,9-dimethoxy-2-propan-2-yl-2H-thioxanthen-1-one

C18H20O3S — CID 141306676

IUPAC9,9-dimethoxy-2-propan-2-yl-2H-thioxanthen-1-one
SMILESCOC1(OC)C2=C(C=CC(C(C)C)C2=O)Sc2ccccc21
InChIInChI=1S/C18H20O3S/c1-11(2)12-9-10-15-16(17(12)19)18(20-3,21-4)13-7-5-6-8-14(13)22-15/h5-12H,1-4H3
InChIKeyOGKZJPLPSUIYRN-UHFFFAOYSA-N
MW316.42 g/mol
LogP3.90
Rot. Bonds3

About 9,9-dimethoxy-2-propan-2-yl-2H-thioxanthen-1-one

9,9-dimethoxy-2-propan-2-yl-2H-thioxanthen-1-one (PubChem CID 141306676) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is 9,9-dimethoxy-2-propan-2-yl-2H-thioxanthen-1-one.

Molecular Properties

Compound Name9,9-dimethoxy-2-propan-2-yl-2H-thioxanthen-1-one
PubChem CID141306676
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name9,9-dimethoxy-2-propan-2-yl-2H-thioxanthen-1-one
SMILESCOC1(OC)C2=C(C=CC(C(C)C)C2=O)Sc2ccccc21
InChIInChI=1S/C18H20O3S/c1-11(2)12-9-10-15-16(17(12)19)18(20-3,21-4)13-7-5-6-8-14(13)22-15/h5-12H,1-4H3
InChIKeyOGKZJPLPSUIYRN-UHFFFAOYSA-N
XLogP3.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 53.90
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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Related Compounds

2-oxo-3-(3-oxo-1-phenylpentyl)-2H-thiochromen-4-olate
CID 23675463
6-(Benzyloxymethyl)-4-methyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008250
3-[(R)-ethoxy(phenyl)methyl]thiochromen-4-one
CID 640631
3-[Ethoxy(phenyl)methyl]thiochromen-4-one
CID 21669435
6-Methyl-2-phenyl-5-phenylsulfanyl-2,3-dihydropyran-4-one
CID 21770445
2-[Methoxy(phenyl)methyl]-1-(2-methylsulfanylphenyl)prop-2-en-1-one
CID 11011970
9-butan-2-yl-3-methyl-5H-thiochromeno[4,3-b]pyran-2,4-dione
CID 20344213
6-(3-Methylbutyl)-6-phenyl-3-(2-propan-2-ylphenyl)sulfanyloxane-2,4-dione
CID 54326213
Hydroxymethyl 8-ethyl-7-methyl-9-oxo-7,8-dihydrothioxanthene-3-carboxylate
CID 68102566
(15S,18R)-11,15-dimethyl-18-(4-methylsulfanylphenyl)-17-oxatricyclo[8.8.0.02,7]octadeca-1,6-diene-5,14-dione
CID 71172296
1-[Dimethoxy(phenyl)methyl]thioxanthen-9-one
CID 91493117
Dimethyl 1-oxo-2,9-dihydrothioxanthene-3,4-dicarboxylate
CID 140342079

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethoxy-2-propan-2-yl-2H-thioxanthen-1-one?
The IUPAC name of 9,9-dimethoxy-2-propan-2-yl-2H-thioxanthen-1-one (CID 141306676) is 9,9-dimethoxy-2-propan-2-yl-2H-thioxanthen-1-one.
What is the SMILES notation for 9,9-dimethoxy-2-propan-2-yl-2H-thioxanthen-1-one?
The canonical SMILES for 9,9-dimethoxy-2-propan-2-yl-2H-thioxanthen-1-one is COC1(OC)C2=C(C=CC(C(C)C)C2=O)Sc2ccccc21.
What is the InChIKey of 9,9-dimethoxy-2-propan-2-yl-2H-thioxanthen-1-one?
The InChIKey is OGKZJPLPSUIYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-11(2)12-9-10-15-16(17(12)19)18(20-3,21-4)13-7-5-6-8-14(13)22-15/h5-12H,1-4H3.
What are the key properties of 9,9-dimethoxy-2-propan-2-yl-2H-thioxanthen-1-one?
9,9-dimethoxy-2-propan-2-yl-2H-thioxanthen-1-one has a molecular weight of 316.42 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethoxy-2-propan-2-yl-2H-thioxanthen-1-one is sourced from PubChem (CID 141306676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).