10-(4-ethoxyphenyl)-8aH-thioxanthen-9-one

C21H18O2S — CID 173479563

IUPAC10-(4-ethoxyphenyl)-8aH-thioxanthen-9-one
SMILESCCOc1ccc(S2=C3C=CC=CC3C(=O)c3ccccc32)cc1
InChIInChI=1S/C21H18O2S/c1-2-23-15-11-13-16(14-12-15)24-19-9-5-3-7-17(19)21(22)18-8-4-6-10-20(18)24/h3-14,17H,2H2,1H3
InChIKeyRNONXRZRNBDHPQ-UHFFFAOYSA-N
MW334.44 g/mol
LogP4.88
Rot. Bonds3

About 10-(4-ethoxyphenyl)-8aH-thioxanthen-9-one

10-(4-ethoxyphenyl)-8aH-thioxanthen-9-one (PubChem CID 173479563) has the molecular formula C21H18O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is 10-(4-ethoxyphenyl)-8aH-thioxanthen-9-one.

Molecular Properties

Compound Name10-(4-ethoxyphenyl)-8aH-thioxanthen-9-one
PubChem CID173479563
Molecular FormulaC21H18O2S
Molecular Weight334.44 g/mol
Exact Mass334.10
IUPAC Name10-(4-ethoxyphenyl)-8aH-thioxanthen-9-one
SMILESCCOc1ccc(S2=C3C=CC=CC3C(=O)c3ccccc32)cc1
InChIInChI=1S/C21H18O2S/c1-2-23-15-11-13-16(14-12-15)24-19-9-5-3-7-17(19)21(22)18-8-4-6-10-20(18)24/h3-14,17H,2H2,1H3
InChIKeyRNONXRZRNBDHPQ-UHFFFAOYSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

10-(3-ethoxyphenyl)-8aH-thioxanthen-9-one
CID 173468117
2-(4-ethoxyphenyl)indene-1,3-dione
CID 622331
1-(benzenesulfonyl)-4-ethoxybenzene
CID 12563171
ethoxybenzene chloride
CID 21193593
1,2,4,5-tetrakis[2-(4-ethoxyphenyl)phenyl]benzene
CID 59789051
2-(4-ethoxyphenyl)-3-hydroxy-3H-isoindol-1-one
CID 5309890
(2-phenylphenyl) 4-ethoxybenzoate
CID 23011325
(4-ethoxyphenyl)-[2-(4-ethoxyphenyl)-1-oxo-1-benzothiophen-3-yl]methanone
CID 22753416
2-[(4-ethoxyphenyl)methylideneamino]fluoren-9-one
CID 821961
1-ethoxy-4-(2-phenylethenyl)benzene
CID 54277622
9-(4-ethoxyphenyl)-9-phenylfluorene
CID 135250989
ethoxybenzene;molecular iodine
CID 67763605

Frequently Asked Questions

What is the IUPAC name of 10-(4-ethoxyphenyl)-8aH-thioxanthen-9-one?
The IUPAC name of 10-(4-ethoxyphenyl)-8aH-thioxanthen-9-one (CID 173479563) is 10-(4-ethoxyphenyl)-8aH-thioxanthen-9-one.
What is the SMILES notation for 10-(4-ethoxyphenyl)-8aH-thioxanthen-9-one?
The canonical SMILES for 10-(4-ethoxyphenyl)-8aH-thioxanthen-9-one is CCOc1ccc(S2=C3C=CC=CC3C(=O)c3ccccc32)cc1.
What is the InChIKey of 10-(4-ethoxyphenyl)-8aH-thioxanthen-9-one?
The InChIKey is RNONXRZRNBDHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O2S/c1-2-23-15-11-13-16(14-12-15)24-19-9-5-3-7-17(19)21(22)18-8-4-6-10-20(18)24/h3-14,17H,2H2,1H3.
What are the key properties of 10-(4-ethoxyphenyl)-8aH-thioxanthen-9-one?
10-(4-ethoxyphenyl)-8aH-thioxanthen-9-one has a molecular weight of 334.44 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-ethoxyphenyl)-8aH-thioxanthen-9-one is sourced from PubChem (CID 173479563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).