bis(2-butoxyethyl) 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate

C29H36O7S — CID 164913335

IUPACbis(2-butoxyethyl) 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate
SMILESCCCCOCCOC(=O)C(Cc1ccc2sc3ccccc3c(=O)c2c1)C(=O)OCCOCCCC
InChIInChI=1S/C29H36O7S/c1-3-5-13-33-15-17-35-28(31)24(29(32)36-18-16-34-14-6-4-2)20-21-11-12-26-23(19-21)27(30)22-9-7-8-10-25(22)37-26/h7-12,19,24H,3-6,13-18,20H2,1-2H3
InChIKeyVHSRHAJXBYNHOC-UHFFFAOYSA-N
MW528.67 g/mol
LogP5.29
Rot. Bonds16

About bis(2-butoxyethyl) 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate

bis(2-butoxyethyl) 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate (PubChem CID 164913335) has the molecular formula C29H36O7S and a molecular weight of 528.67 g/mol. Its IUPAC name is bis(2-butoxyethyl) 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate.

Molecular Properties

Compound Namebis(2-butoxyethyl) 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate
PubChem CID164913335
Molecular FormulaC29H36O7S
Molecular Weight528.67 g/mol
Exact Mass528.22
IUPAC Namebis(2-butoxyethyl) 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate
SMILESCCCCOCCOC(=O)C(Cc1ccc2sc3ccccc3c(=O)c2c1)C(=O)OCCOCCCC
InChIInChI=1S/C29H36O7S/c1-3-5-13-33-15-17-35-28(31)24(29(32)36-18-16-34-14-6-4-2)20-21-11-12-26-23(19-21)27(30)22-9-7-8-10-25(22)37-26/h7-12,19,24H,3-6,13-18,20H2,1-2H3
InChIKeyVHSRHAJXBYNHOC-UHFFFAOYSA-N
XLogP5.29
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.67
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate
CID 164913336
1-methoxy-2-(2-methoxyethoxy)ethane;thioxanthen-9-one
CID 165009765
3-butylthioxanthen-9-one
CID 122699511
2-(9-oxothioxanthen-2-yl)oxyethyl 2,2-dimethylbutanoate
CID 118603261
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
triethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium iodide
CID 25018858
diethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium chloride
CID 157324830
2-[2-(dimethylamino)ethoxymethyl]thioxanthen-9-one;ethane
CID 145465911
2-ethoxythioxanthen-9-one
CID 14150410
2-(3-hydroxypropoxy)thioxanthen-9-one
CID 143903572
2-butoxyethyl 2-benzyl-3-methylbutanoate
CID 169153476
trimethyl-[1-[(9-oxothioxanthen-2-yl)methoxy]propyl]azanium
CID 70864897

Frequently Asked Questions

What is the IUPAC name of bis(2-butoxyethyl) 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate?
The IUPAC name of bis(2-butoxyethyl) 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate (CID 164913335) is bis(2-butoxyethyl) 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate.
What is the SMILES notation for bis(2-butoxyethyl) 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate?
The canonical SMILES for bis(2-butoxyethyl) 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate is CCCCOCCOC(=O)C(Cc1ccc2sc3ccccc3c(=O)c2c1)C(=O)OCCOCCCC.
What is the InChIKey of bis(2-butoxyethyl) 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate?
The InChIKey is VHSRHAJXBYNHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O7S/c1-3-5-13-33-15-17-35-28(31)24(29(32)36-18-16-34-14-6-4-2)20-21-11-12-26-23(19-21)27(30)22-9-7-8-10-25(22)37-26/h7-12,19,24H,3-6,13-18,20H2,1-2H3.
What are the key properties of bis(2-butoxyethyl) 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate?
bis(2-butoxyethyl) 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate has a molecular weight of 528.67 g/mol, XLogP of 5.29, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butoxyethyl) 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate is sourced from PubChem (CID 164913335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).