(9-benzyl-10-oxothioxanthen-9-yl) 2-methylprop-2-enoate

C24H20O3S — CID 67891182

IUPAC(9-benzyl-10-oxothioxanthen-9-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(Cc2ccccc2)c2ccccc2S(=O)c2ccccc21
InChIInChI=1S/C24H20O3S/c1-17(2)23(25)27-24(16-18-10-4-3-5-11-18)19-12-6-8-14-21(19)28(26)22-15-9-7-13-20(22)24/h3-15H,1,16H2,2H3
InChIKeyARAMPENXXDQASG-UHFFFAOYSA-N
MW388.49 g/mol
LogP4.77
Rot. Bonds4

About (9-benzyl-10-oxothioxanthen-9-yl) 2-methylprop-2-enoate

(9-benzyl-10-oxothioxanthen-9-yl) 2-methylprop-2-enoate (PubChem CID 67891182) has the molecular formula C24H20O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is (9-benzyl-10-oxothioxanthen-9-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(9-benzyl-10-oxothioxanthen-9-yl) 2-methylprop-2-enoate
PubChem CID67891182
Molecular FormulaC24H20O3S
Molecular Weight388.49 g/mol
Exact Mass388.11
IUPAC Name(9-benzyl-10-oxothioxanthen-9-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(Cc2ccccc2)c2ccccc2S(=O)c2ccccc21
InChIInChI=1S/C24H20O3S/c1-17(2)23(25)27-24(16-18-10-4-3-5-11-18)19-12-6-8-14-21(19)28(26)22-15-9-7-13-20(22)24/h3-15H,1,16H2,2H3
InChIKeyARAMPENXXDQASG-UHFFFAOYSA-N
XLogP4.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(10-oxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate
CID 67891178
[9-(3-sulfanylpropyl)fluoren-9-yl] 2-methylprop-2-enoate
CID 59476823
[9-(3-methoxypropyl)fluoren-9-yl] 2-methylprop-2-enoate
CID 59476842
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
(9-ethenylfluoren-9-yl) 2-methylprop-2-enoate
CID 59476828
(9-benzyl-10-oxothioxanthen-9-yl) 2-methylprop-2-enoate;(9-butyl-10-oxothioxanthen-9-yl) 2-methylprop-2-enoate;(9-cyclohexyl-10-oxothioxanthen-9-yl) 2-methylprop-2-enoate;(9-cyclopentyl-10-oxothioxanthen-9-yl) 2-methylprop-2-enoate;(9-ethenyl-10-oxothioxanthen-9-yl) 2-methylprop-2-enoate;(9-ethyl-10-oxothioxanthen-9-yl) 2-methylprop-2-enoate;(9-ethynyl-10-oxothioxanthen-9-yl) 2-methylprop-2-enoate;(10-oxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate;(10-oxo-9-propan-2-ylthioxanthen-9-yl) 2-methylprop-2-enoate;(10-oxo-9-prop-2-enylthioxanthen-9-yl) 2-methylprop-2-enoate;(10-oxo-9-propylthioxanthen-9-yl) 2-methylprop-2-enoate
CID 157258457
(9-tert-butylfluoren-9-yl) 2-methylprop-2-enoate
CID 59476848
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
CID 175978198
CID 175978198
benzyl 2-methylprop-2-enoate;butane
CID 174907722
1-phenylpropan-2-yl 2-methylprop-2-enoate
CID 68742666
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019

Frequently Asked Questions

What is the IUPAC name of (9-benzyl-10-oxothioxanthen-9-yl) 2-methylprop-2-enoate?
The IUPAC name of (9-benzyl-10-oxothioxanthen-9-yl) 2-methylprop-2-enoate (CID 67891182) is (9-benzyl-10-oxothioxanthen-9-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (9-benzyl-10-oxothioxanthen-9-yl) 2-methylprop-2-enoate?
The canonical SMILES for (9-benzyl-10-oxothioxanthen-9-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(Cc2ccccc2)c2ccccc2S(=O)c2ccccc21.
What is the InChIKey of (9-benzyl-10-oxothioxanthen-9-yl) 2-methylprop-2-enoate?
The InChIKey is ARAMPENXXDQASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O3S/c1-17(2)23(25)27-24(16-18-10-4-3-5-11-18)19-12-6-8-14-21(19)28(26)22-15-9-7-13-20(22)24/h3-15H,1,16H2,2H3.
What are the key properties of (9-benzyl-10-oxothioxanthen-9-yl) 2-methylprop-2-enoate?
(9-benzyl-10-oxothioxanthen-9-yl) 2-methylprop-2-enoate has a molecular weight of 388.49 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-10-oxothioxanthen-9-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 67891182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).