(10-oxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate

C23H18O3S — CID 67891178

IUPAC(10-oxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(c2ccccc2)c2ccccc2S(=O)c2ccccc21
InChIInChI=1S/C23H18O3S/c1-16(2)22(24)26-23(17-10-4-3-5-11-17)18-12-6-8-14-20(18)27(25)21-15-9-7-13-19(21)23/h3-15H,1H2,2H3
InChIKeyHZTFQJFEWZCOHY-UHFFFAOYSA-N
MW374.46 g/mol
LogP4.58
Rot. Bonds3

About (10-oxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate

(10-oxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate (PubChem CID 67891178) has the molecular formula C23H18O3S and a molecular weight of 374.46 g/mol. Its IUPAC name is (10-oxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(10-oxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate
PubChem CID67891178
Molecular FormulaC23H18O3S
Molecular Weight374.46 g/mol
Exact Mass374.10
IUPAC Name(10-oxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(c2ccccc2)c2ccccc2S(=O)c2ccccc21
InChIInChI=1S/C23H18O3S/c1-16(2)22(24)26-23(17-10-4-3-5-11-17)18-12-6-8-14-20(18)27(25)21-15-9-7-13-19(21)23/h3-15H,1H2,2H3
InChIKeyHZTFQJFEWZCOHY-UHFFFAOYSA-N
XLogP4.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 54.58
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

(10,10-dioxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate
CID 67891174
(9-benzyl-10-oxothioxanthen-9-yl) 2-methylprop-2-enoate
CID 67891182
(9-ethenylfluoren-9-yl) 2-methylprop-2-enoate
CID 59476828
(9-tert-butylfluoren-9-yl) 2-methylprop-2-enoate
CID 59476848
10-(2-methylprop-2-enoxy)-10-phenylanthracen-9-one
CID 129105725
(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-(3-methoxypropyl)fluoren-9-yl] 2-methylprop-2-enoate
CID 59476842
4-methyl-4-phenyl-1-prop-1-en-2-ylpiperidine
CID 145156044

Frequently Asked Questions

What is the IUPAC name of (10-oxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate?
The IUPAC name of (10-oxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate (CID 67891178) is (10-oxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (10-oxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate?
The canonical SMILES for (10-oxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(c2ccccc2)c2ccccc2S(=O)c2ccccc21.
What is the InChIKey of (10-oxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate?
The InChIKey is HZTFQJFEWZCOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O3S/c1-16(2)22(24)26-23(17-10-4-3-5-11-17)18-12-6-8-14-20(18)27(25)21-15-9-7-13-19(21)23/h3-15H,1H2,2H3.
What are the key properties of (10-oxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate?
(10-oxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate has a molecular weight of 374.46 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10-oxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 67891178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).