2-hydroxy-1,2-diphenylethanone;2-propan-2-yl-9H-thioxanthene 10-oxide

C30H28O3S — CID 67904712

IUPAC2-hydroxy-1,2-diphenylethanone;2-propan-2-yl-9H-thioxanthene 10-oxide
SMILESCC(C)c1ccc2c(c1)Cc1ccccc1S2=O.O=C(c1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C16H16OS.C14H12O2/c1-11(2)12-7-8-16-14(9-12)10-13-5-3-4-6-15(13)18(16)17;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h3-9,11H,10H2,1-2H3;1-10,13,15H
InChIKeyHGYBUKXHFORIQC-UHFFFAOYSA-N
MW468.62 g/mol
LogP6.48
Rot. Bonds4

About 2-hydroxy-1,2-diphenylethanone;2-propan-2-yl-9H-thioxanthene 10-oxide

2-hydroxy-1,2-diphenylethanone;2-propan-2-yl-9H-thioxanthene 10-oxide (PubChem CID 67904712) has the molecular formula C30H28O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is 2-hydroxy-1,2-diphenylethanone;2-propan-2-yl-9H-thioxanthene 10-oxide.

Molecular Properties

Compound Name2-hydroxy-1,2-diphenylethanone;2-propan-2-yl-9H-thioxanthene 10-oxide
PubChem CID67904712
Molecular FormulaC30H28O3S
Molecular Weight468.62 g/mol
Exact Mass468.18
IUPAC Name2-hydroxy-1,2-diphenylethanone;2-propan-2-yl-9H-thioxanthene 10-oxide
SMILESCC(C)c1ccc2c(c1)Cc1ccccc1S2=O.O=C(c1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C16H16OS.C14H12O2/c1-11(2)12-7-8-16-14(9-12)10-13-5-3-4-6-15(13)18(16)17;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h3-9,11H,10H2,1-2H3;1-10,13,15H
InChIKeyHGYBUKXHFORIQC-UHFFFAOYSA-N
XLogP6.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-1-phenyl-2-(4-propan-2-ylphenyl)ethanone
CID 23513084
2-hydroxy-1,2-diphenylethanone
CID 159399559
2-(7-fluoro-10-oxo-9H-thioxanthen-2-yl)propanoic acid
CID 54557701
2-hydroxy-1,2-diphenylethanone;silyloxysilane
CID 173133276
formaldehyde;bis(2-hydroxy-1,2-diphenylethanone)
CID 174440021
deuterium monohydride;2-hydroxy-1,2-diphenylethanone
CID 158356694
2-hydroxy-1,2-diphenylethanone;prop-2-enoic acid
CID 57368066
2-hydroxy-1,2-diphenylethanone;propanoic acid
CID 159329247
acetaldehyde;2-hydroxy-1,2-diphenylethanone;(2S)-2-hydroxy-1,2-diphenylethanone;(2R)-2-hydroxy-1-phenylpropan-1-one;methane
CID 159381131
2-hydroxy-2-(4-methoxy-3-methylphenyl)-1-phenylethanone
CID 129094734
ethoxyethane;fluoren-9-one;tris(2-hydroxy-1,2-diphenylethanone);methoxymethane
CID 174800986
2-hydroxy-1,2-diphenylethanone;1-phenylpropan-1-one
CID 174848942

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1,2-diphenylethanone;2-propan-2-yl-9H-thioxanthene 10-oxide?
The IUPAC name of 2-hydroxy-1,2-diphenylethanone;2-propan-2-yl-9H-thioxanthene 10-oxide (CID 67904712) is 2-hydroxy-1,2-diphenylethanone;2-propan-2-yl-9H-thioxanthene 10-oxide.
What is the SMILES notation for 2-hydroxy-1,2-diphenylethanone;2-propan-2-yl-9H-thioxanthene 10-oxide?
The canonical SMILES for 2-hydroxy-1,2-diphenylethanone;2-propan-2-yl-9H-thioxanthene 10-oxide is CC(C)c1ccc2c(c1)Cc1ccccc1S2=O.O=C(c1ccccc1)C(O)c1ccccc1.
What is the InChIKey of 2-hydroxy-1,2-diphenylethanone;2-propan-2-yl-9H-thioxanthene 10-oxide?
The InChIKey is HGYBUKXHFORIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS.C14H12O2/c1-11(2)12-7-8-16-14(9-12)10-13-5-3-4-6-15(13)18(16)17;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h3-9,11H,10H2,1-2H3;1-10,13,15H.
What are the key properties of 2-hydroxy-1,2-diphenylethanone;2-propan-2-yl-9H-thioxanthene 10-oxide?
2-hydroxy-1,2-diphenylethanone;2-propan-2-yl-9H-thioxanthene 10-oxide has a molecular weight of 468.62 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1,2-diphenylethanone;2-propan-2-yl-9H-thioxanthene 10-oxide is sourced from PubChem (CID 67904712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).