10-(4-phenoxyphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one

C28H23O2S+ — CID 21049367

IUPAC10-(4-phenoxyphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one
SMILESCC(C)c1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H23O2S/c1-19(2)20-12-17-27-25(18-20)28(29)24-10-6-7-11-26(24)31(27)23-15-13-22(14-16-23)30-21-8-4-3-5-9-21/h3-19H,1-2H3/q+1
InChIKeyLSQLVYFXMRZKKH-UHFFFAOYSA-N
MW423.56 g/mol
LogP8.01
Rot. Bonds4

About 10-(4-phenoxyphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one

10-(4-phenoxyphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one (PubChem CID 21049367) has the molecular formula C28H23O2S+ and a molecular weight of 423.56 g/mol. Its IUPAC name is 10-(4-phenoxyphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one.

Molecular Properties

Compound Name10-(4-phenoxyphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one
PubChem CID21049367
Molecular FormulaC28H23O2S+
Molecular Weight423.56 g/mol
Exact Mass423.14
IUPAC Name10-(4-phenoxyphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one
SMILESCC(C)c1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H23O2S/c1-19(2)20-12-17-27-25(18-20)28(29)24-10-6-7-11-26(24)31(27)23-15-13-22(14-16-23)30-21-8-4-3-5-9-21/h3-19H,1-2H3/q+1
InChIKeyLSQLVYFXMRZKKH-UHFFFAOYSA-N
XLogP8.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-Dimethylpyrylium-4-yl)sulfanyl-1-phenanthren-2-ylethanone
CID 3799598
2-(4-Propoxyphenyl)thiochromen-4-one
CID 53319586
2-(4-Methoxyphenyl)sulfanyl-7-(4-methylpentyl)naphthalene-1,4-dione
CID 73352236
3-Benzoylphenoxathiin
CID 10913736
4-(4-Methylsulfanylphenyl)-2,6-diphenylpyrylium perchlorate
CID 10863388
2-(Benzyloxy)-9H-thioxanthen-9-one
CID 71356248
2-Isopropoxythioxanthone
CID 85759175
3-(4-Methoxyphenyl)sulfanyl-2-phenylchromen-4-one
CID 141456234
3-(4-Methylphenyl)sulfanyl-2-phenylchromen-4-one
CID 141456236
1-(4-Fluorophenyl)-4-(4-methoxyphenyl)thioxanthen-9-one
CID 101570370
1-[4-(3-Phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]ethanone
CID 58014079
[4-(2-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanium
CID 58537838

Frequently Asked Questions

What is the IUPAC name of 10-(4-phenoxyphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one?
The IUPAC name of 10-(4-phenoxyphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one (CID 21049367) is 10-(4-phenoxyphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one.
What is the SMILES notation for 10-(4-phenoxyphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one?
The canonical SMILES for 10-(4-phenoxyphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one is CC(C)c1ccc2c(c1)c(=O)c1ccccc1[s+]2-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 10-(4-phenoxyphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one?
The InChIKey is LSQLVYFXMRZKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23O2S/c1-19(2)20-12-17-27-25(18-20)28(29)24-10-6-7-11-26(24)31(27)23-15-13-22(14-16-23)30-21-8-4-3-5-9-21/h3-19H,1-2H3/q+1.
What are the key properties of 10-(4-phenoxyphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one?
10-(4-phenoxyphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one has a molecular weight of 423.56 g/mol, XLogP of 8.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-phenoxyphenyl)-2-propan-2-ylthioxanthen-10-ium-9-one is sourced from PubChem (CID 21049367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).