(10,10-dioxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate

C23H18O4S — CID 67891174

IUPAC(10,10-dioxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(c2ccccc2)c2ccccc2S(=O)(=O)c2ccccc21
InChIInChI=1S/C23H18O4S/c1-16(2)22(24)27-23(17-10-4-3-5-11-17)18-12-6-8-14-20(18)28(25,26)21-15-9-7-13-19(21)23/h3-15H,1H2,2H3
InChIKeyMSCKHBIAVYEKEN-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.24
Rot. Bonds3

About (10,10-dioxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate

(10,10-dioxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate (PubChem CID 67891174) has the molecular formula C23H18O4S and a molecular weight of 390.46 g/mol. Its IUPAC name is (10,10-dioxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(10,10-dioxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate
PubChem CID67891174
Molecular FormulaC23H18O4S
Molecular Weight390.46 g/mol
Exact Mass390.09
IUPAC Name(10,10-dioxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(c2ccccc2)c2ccccc2S(=O)(=O)c2ccccc21
InChIInChI=1S/C23H18O4S/c1-16(2)22(24)27-23(17-10-4-3-5-11-17)18-12-6-8-14-20(18)28(25,26)21-15-9-7-13-19(21)23/h3-15H,1H2,2H3
InChIKeyMSCKHBIAVYEKEN-UHFFFAOYSA-N
XLogP4.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethenylfluoren-9-yl) 2-methylprop-2-enoate
CID 59476828
(9-tert-butylfluoren-9-yl) 2-methylprop-2-enoate
CID 59476848
(9-benzyl-10-oxothioxanthen-9-yl) 2-methylprop-2-enoate
CID 67891182
[9-(3-methoxypropyl)fluoren-9-yl] 2-methylprop-2-enoate
CID 59476842
(9-phenyl-10H-acridin-9-yl) propanoate
CID 14400641
(5-methylspiro[7,8,9,10-tetrahydrobenzo[8]annulene-6,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate
CID 58341765
(7-fluoro-1-phenyl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate
CID 89475205
[9-(3-sulfanylpropyl)fluoren-9-yl] 2-methylprop-2-enoate
CID 59476823
(2-oxo-3-phenyl-1H-indol-3-yl) acetate
CID 132917487
(9-benzyl-10,10-dioxothioxanthen-9-yl) 2-methylprop-2-enoate;(9-butyl-10-oxothioxanthen-9-yl) 2-methylprop-2-enoate;(9-cyclohexyl-10,10-dioxothioxanthen-9-yl) 2-methylprop-2-enoate;(9-cyclopentyl-10,10-dioxothioxanthen-9-yl) 2-methylprop-2-enoate;(10,10-dioxo-9-phenylthioxanthen-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-10,10-dioxothioxanthen-9-yl) 2-methylprop-2-enoate;(9-methyl-10-oxothioxanthen-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 159189711
4-methyl-4-phenyl-1-prop-1-en-2-ylpiperidine
CID 145156044

Frequently Asked Questions

What is the IUPAC name of (10,10-dioxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate?
The IUPAC name of (10,10-dioxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate (CID 67891174) is (10,10-dioxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (10,10-dioxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate?
The canonical SMILES for (10,10-dioxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(c2ccccc2)c2ccccc2S(=O)(=O)c2ccccc21.
What is the InChIKey of (10,10-dioxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate?
The InChIKey is MSCKHBIAVYEKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O4S/c1-16(2)22(24)27-23(17-10-4-3-5-11-17)18-12-6-8-14-20(18)28(25,26)21-15-9-7-13-19(21)23/h3-15H,1H2,2H3.
What are the key properties of (10,10-dioxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate?
(10,10-dioxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate has a molecular weight of 390.46 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10,10-dioxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 67891174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).