(3S)-3-(9H-thioxanthen-9-yl)oxan-4-one

C18H16O2S — CID 54752064

IUPAC(3S)-3-(9H-thioxanthen-9-yl)oxan-4-one
SMILESO=C1CCOC[C@@H]1C1c2ccccc2Sc2ccccc21
InChIInChI=1S/C18H16O2S/c19-15-9-10-20-11-14(15)18-12-5-1-3-7-16(12)21-17-8-4-2-6-13(17)18/h1-8,14,18H,9-11H2/t14-/m0/s1
InChIKeySMFOHCCSMAJUIJ-AWEZNQCLSA-N
MW296.39 g/mol
LogP3.89
Rot. Bonds1

About (3S)-3-(9H-thioxanthen-9-yl)oxan-4-one

(3S)-3-(9H-thioxanthen-9-yl)oxan-4-one (PubChem CID 54752064) has the molecular formula C18H16O2S and a molecular weight of 296.39 g/mol. Its IUPAC name is (3S)-3-(9H-thioxanthen-9-yl)oxan-4-one.

Molecular Properties

Compound Name(3S)-3-(9H-thioxanthen-9-yl)oxan-4-one
PubChem CID54752064
Molecular FormulaC18H16O2S
Molecular Weight296.39 g/mol
Exact Mass296.09
IUPAC Name(3S)-3-(9H-thioxanthen-9-yl)oxan-4-one
SMILESO=C1CCOC[C@@H]1C1c2ccccc2Sc2ccccc21
InChIInChI=1S/C18H16O2S/c19-15-9-10-20-11-14(15)18-12-5-1-3-7-16(12)21-17-8-4-2-6-13(17)18/h1-8,14,18H,9-11H2/t14-/m0/s1
InChIKeySMFOHCCSMAJUIJ-AWEZNQCLSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(9H-thioxanthen-9-yl)-1,3-cyclohexanedione
CID 755057
ethyl 4,4,4-trifluoro-3-oxo-2-(9H-thioxanthen-9-yl)butanoate
CID 2946973
ethyl 2-oxo-1-(9H-thioxanthen-9-yl)cyclopentane-1-carboxylate
CID 122221724
cis-ethyl (1R,5S)-5-tert-butyl-2-oxo-1-(2-phenylsulfanylphenyl)cyclohexane-1-carboxylate
CID 134838113
ethyl 3-oxo-3-phenyl-2-(9H-thioxanthen-9-yl)propanoate
CID 134849801
ethyl (2R)-4,4,4-trifluoro-3-oxo-2-(9H-thioxanthen-9-yl)butanoate
CID 1630622
ethyl (2S)-4,4,4-trifluoro-3-oxo-2-(9H-thioxanthen-9-yl)butanoate
CID 1630623
Methyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate
CID 3668483
3-(9H-thioxanthen-9-yl)pentane-2,4-dione
CID 4991342
ethyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate
CID 12761422
ethyl 2-(10,10-dioxo-9H-thioxanthen-9-yl)-3-oxobutanoate
CID 12761423
5-(2-methylsulfanylpropyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione
CID 11316279

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(9H-thioxanthen-9-yl)oxan-4-one?
The IUPAC name of (3S)-3-(9H-thioxanthen-9-yl)oxan-4-one (CID 54752064) is (3S)-3-(9H-thioxanthen-9-yl)oxan-4-one.
What is the SMILES notation for (3S)-3-(9H-thioxanthen-9-yl)oxan-4-one?
The canonical SMILES for (3S)-3-(9H-thioxanthen-9-yl)oxan-4-one is O=C1CCOC[C@@H]1C1c2ccccc2Sc2ccccc21.
What is the InChIKey of (3S)-3-(9H-thioxanthen-9-yl)oxan-4-one?
The InChIKey is SMFOHCCSMAJUIJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H16O2S/c19-15-9-10-20-11-14(15)18-12-5-1-3-7-16(12)21-17-8-4-2-6-13(17)18/h1-8,14,18H,9-11H2/t14-/m0/s1.
What are the key properties of (3S)-3-(9H-thioxanthen-9-yl)oxan-4-one?
(3S)-3-(9H-thioxanthen-9-yl)oxan-4-one has a molecular weight of 296.39 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(9H-thioxanthen-9-yl)oxan-4-one is sourced from PubChem (CID 54752064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).