2-(3-methoxy-3-methyl-2-oxobutoxy)thioxanthen-9-one

C19H18O4S — CID 143687369

IUPAC2-(3-methoxy-3-methyl-2-oxobutoxy)thioxanthen-9-one
SMILESCOC(C)(C)C(=O)COc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C19H18O4S/c1-19(2,22-3)17(20)11-23-12-8-9-16-14(10-12)18(21)13-6-4-5-7-15(13)24-16/h4-10H,11H2,1-3H3
InChIKeyBCDZZBLIIAHCMZ-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.79
Rot. Bonds5

About 2-(3-methoxy-3-methyl-2-oxobutoxy)thioxanthen-9-one

2-(3-methoxy-3-methyl-2-oxobutoxy)thioxanthen-9-one (PubChem CID 143687369) has the molecular formula C19H18O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-(3-methoxy-3-methyl-2-oxobutoxy)thioxanthen-9-one.

Molecular Properties

Compound Name2-(3-methoxy-3-methyl-2-oxobutoxy)thioxanthen-9-one
PubChem CID143687369
Molecular FormulaC19H18O4S
Molecular Weight342.42 g/mol
Exact Mass342.09
IUPAC Name2-(3-methoxy-3-methyl-2-oxobutoxy)thioxanthen-9-one
SMILESCOC(C)(C)C(=O)COc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C19H18O4S/c1-19(2,22-3)17(20)11-23-12-8-9-16-14(10-12)18(21)13-6-4-5-7-15(13)24-16/h4-10H,11H2,1-3H3
InChIKeyBCDZZBLIIAHCMZ-UHFFFAOYSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-ethoxythioxanthen-9-one
CID 14150410
N,N-bis(2-hydroxyethyl)-2-(9-oxothioxanthen-2-yl)oxyacetamide
CID 58434152
3-(9-oxothioxanthen-2-yl)oxypropanoic acid
CID 67352192
2-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate
CID 118603261
2-[3-oxo-4-(9-oxothioxanthen-2-yl)oxybutan-2-yl]oxyethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 148664093
2-(3-hydroxypropoxy)thioxanthen-9-one
CID 143903572
2-[3-[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxy]-2,2-bis[2-[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxyethoxymethyl]propoxy]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 59601977
2-[bis(2-hydroxyethyl)amino]ethyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 123638637
(9-oxothioxanthen-2-yl) 2-bromoacetate
CID 118069117
[2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]oxymethyl]-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate
CID 170383635
N-[2-[methyl-[2-[2-[2-[methyl-[2-[[2-(9-oxothioxanthen-2-yl)oxyacetyl]amino]ethyl]amino]ethoxy]ethoxy]ethyl]amino]ethyl]-2-(9-oxothioxanthen-2-yl)oxyacetamide
CID 126487155
methyl 2-[7-[2-(2-methoxy-2-oxoethoxy)-9-oxothioxanthen-10-ium-10-yl]-9-oxothioxanthen-2-yl]oxyacetate
CID 171830964

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-3-methyl-2-oxobutoxy)thioxanthen-9-one?
The IUPAC name of 2-(3-methoxy-3-methyl-2-oxobutoxy)thioxanthen-9-one (CID 143687369) is 2-(3-methoxy-3-methyl-2-oxobutoxy)thioxanthen-9-one.
What is the SMILES notation for 2-(3-methoxy-3-methyl-2-oxobutoxy)thioxanthen-9-one?
The canonical SMILES for 2-(3-methoxy-3-methyl-2-oxobutoxy)thioxanthen-9-one is COC(C)(C)C(=O)COc1ccc2sc3ccccc3c(=O)c2c1.
What is the InChIKey of 2-(3-methoxy-3-methyl-2-oxobutoxy)thioxanthen-9-one?
The InChIKey is BCDZZBLIIAHCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4S/c1-19(2,22-3)17(20)11-23-12-8-9-16-14(10-12)18(21)13-6-4-5-7-15(13)24-16/h4-10H,11H2,1-3H3.
What are the key properties of 2-(3-methoxy-3-methyl-2-oxobutoxy)thioxanthen-9-one?
2-(3-methoxy-3-methyl-2-oxobutoxy)thioxanthen-9-one has a molecular weight of 342.42 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-3-methyl-2-oxobutoxy)thioxanthen-9-one is sourced from PubChem (CID 143687369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).