9-ethylsulfanyl-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one

C17H20O2S — CID 102124799

IUPAC9-ethylsulfanyl-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
SMILESCCSC1C2=C(CC(C)(C)CC2=O)Oc2ccccc21
InChIInChI=1S/C17H20O2S/c1-4-20-16-11-7-5-6-8-13(11)19-14-10-17(2,3)9-12(18)15(14)16/h5-8,16H,4,9-10H2,1-3H3
InChIKeyKLATZPXLSOQXGA-UHFFFAOYSA-N
MW288.41 g/mol
LogP4.52
Rot. Bonds2

About 9-ethylsulfanyl-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one

9-ethylsulfanyl-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one (PubChem CID 102124799) has the molecular formula C17H20O2S and a molecular weight of 288.41 g/mol. Its IUPAC name is 9-ethylsulfanyl-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one.

Molecular Properties

Compound Name9-ethylsulfanyl-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
PubChem CID102124799
Molecular FormulaC17H20O2S
Molecular Weight288.41 g/mol
Exact Mass288.12
IUPAC Name9-ethylsulfanyl-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
SMILESCCSC1C2=C(CC(C)(C)CC2=O)Oc2ccccc21
InChIInChI=1S/C17H20O2S/c1-4-20-16-11-7-5-6-8-13(11)19-14-10-17(2,3)9-12(18)15(14)16/h5-8,16H,4,9-10H2,1-3H3
InChIKeyKLATZPXLSOQXGA-UHFFFAOYSA-N
XLogP4.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

L-152,804
CID 3765615
9-(2-Hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)-3,3-dimethyl-2,3,4,9-tetrahydro-1H-xanthen-1-one
CID 624746
(9S)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
CID 1202745
2-{[(4-tert-Butylphenyl)methyl]sulfanyl}-4H-1-benzopyran-4-one
CID 44365237
2-[(4-Tert-butylphenyl)methylsulfanyl]-3-methylchromen-4-one
CID 44365473
9-(4,4-diethyl-2-hydroxy-6-oxocyclohexen-1-yl)-3,3-diethyl-4,9-dihydro-2H-xanthen-1-one
CID 44577739
(9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
CID 7068786
2-[2-(4-Tert-butylphenyl)ethylsulfanyl]-3-methylchromen-4-one
CID 44365282
2-[(4-Tert-butylphenyl)methylsulfanyl]-3-ethylchromen-4-one
CID 44365461
(9S)-9-(2-Hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)-3,3-dimethyl-2,3,4,9-tetrahydro-1H-xanthen-1-one
CID 3111392
(2'E)-2'-[(4-methoxyphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
CID 54583164
3-benzyl-2-[(E)-2-methylsulfinylethenyl]chromen-4-one
CID 164622125

Frequently Asked Questions

What is the IUPAC name of 9-ethylsulfanyl-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The IUPAC name of 9-ethylsulfanyl-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one (CID 102124799) is 9-ethylsulfanyl-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one.
What is the SMILES notation for 9-ethylsulfanyl-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The canonical SMILES for 9-ethylsulfanyl-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one is CCSC1C2=C(CC(C)(C)CC2=O)Oc2ccccc21.
What is the InChIKey of 9-ethylsulfanyl-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The InChIKey is KLATZPXLSOQXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2S/c1-4-20-16-11-7-5-6-8-13(11)19-14-10-17(2,3)9-12(18)15(14)16/h5-8,16H,4,9-10H2,1-3H3.
What are the key properties of 9-ethylsulfanyl-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
9-ethylsulfanyl-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one has a molecular weight of 288.41 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethylsulfanyl-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one is sourced from PubChem (CID 102124799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).