1-(9H-xanthen-9-yl)phenoxathiine

C25H16O2S — CID 141061467

IUPAC1-(9H-xanthen-9-yl)phenoxathiine
SMILESc1ccc2c(c1)Oc1cccc(C3c4ccccc4Oc4ccccc43)c1S2
InChIInChI=1S/C25H16O2S/c1-3-11-19-16(8-1)24(17-9-2-4-12-20(17)26-19)18-10-7-14-22-25(18)28-23-15-6-5-13-21(23)27-22/h1-15,24H
InChIKeyKXCAAWGMTJJLKW-UHFFFAOYSA-N
MW380.47 g/mol
LogP7.23
Rot. Bonds1

About 1-(9H-xanthen-9-yl)phenoxathiine

1-(9H-xanthen-9-yl)phenoxathiine (PubChem CID 141061467) has the molecular formula C25H16O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-(9H-xanthen-9-yl)phenoxathiine.

Molecular Properties

Compound Name1-(9H-xanthen-9-yl)phenoxathiine
PubChem CID141061467
Molecular FormulaC25H16O2S
Molecular Weight380.47 g/mol
Exact Mass380.09
IUPAC Name1-(9H-xanthen-9-yl)phenoxathiine
SMILESc1ccc2c(c1)Oc1cccc(C3c4ccccc4Oc4ccccc43)c1S2
InChIInChI=1S/C25H16O2S/c1-3-11-19-16(8-1)24(17-9-2-4-12-20(17)26-19)18-10-7-14-22-25(18)28-23-15-6-5-13-21(23)27-22/h1-15,24H
InChIKeyKXCAAWGMTJJLKW-UHFFFAOYSA-N
XLogP7.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.47
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methylphenoxathiine;3-methylphenoxathiine
CID 44307366
Ethyl phenoxathiin
CID 10799369
9,9'-Bixanthene
CID 231107
1,9-Dipropylphenoxathiine 10,10-dioxide
CID 10710528
1-Propan-2-ylphenoxathiine 10,10-dioxide
CID 10731045
1,9-Diethylphenoxathiine 10,10-dioxide
CID 10755792
1-Pentylphenoxathiine 10,10-dioxide
CID 10804329
Dispiro[xanthene-9,2'-thiirane-3',9''-xanthene]
CID 347642
1-Methylphenoxathiine
CID 10846307
Spiro[naphtho[2,1-b]pyran-3,9'-thioxanthene]
CID 19084324
Thiodinaphthyloxyd
CID 129641205
4-[(3-Ethenylphenyl)methoxy]-1-fluoro-9-methylidenethioxanthene
CID 67472858

Frequently Asked Questions

What is the IUPAC name of 1-(9H-xanthen-9-yl)phenoxathiine?
The IUPAC name of 1-(9H-xanthen-9-yl)phenoxathiine (CID 141061467) is 1-(9H-xanthen-9-yl)phenoxathiine.
What is the SMILES notation for 1-(9H-xanthen-9-yl)phenoxathiine?
The canonical SMILES for 1-(9H-xanthen-9-yl)phenoxathiine is c1ccc2c(c1)Oc1cccc(C3c4ccccc4Oc4ccccc43)c1S2.
What is the InChIKey of 1-(9H-xanthen-9-yl)phenoxathiine?
The InChIKey is KXCAAWGMTJJLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16O2S/c1-3-11-19-16(8-1)24(17-9-2-4-12-20(17)26-19)18-10-7-14-22-25(18)28-23-15-6-5-13-21(23)27-22/h1-15,24H.
What are the key properties of 1-(9H-xanthen-9-yl)phenoxathiine?
1-(9H-xanthen-9-yl)phenoxathiine has a molecular weight of 380.47 g/mol, XLogP of 7.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9H-xanthen-9-yl)phenoxathiine is sourced from PubChem (CID 141061467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).