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

C18H22O2S — CID 102124800

IUPAC3,3-dimethyl-9-propylsulfanyl-4,9-dihydro-2H-xanthen-1-one
SMILESCCCSC1C2=C(CC(C)(C)CC2=O)Oc2ccccc21
InChIInChI=1S/C18H22O2S/c1-4-9-21-17-12-7-5-6-8-14(12)20-15-11-18(2,3)10-13(19)16(15)17/h5-8,17H,4,9-11H2,1-3H3
InChIKeyRTYBVYSNVFTAJY-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.91
Rot. Bonds3

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

3,3-dimethyl-9-propylsulfanyl-4,9-dihydro-2H-xanthen-1-one (PubChem CID 102124800) has the molecular formula C18H22O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is 3,3-dimethyl-9-propylsulfanyl-4,9-dihydro-2H-xanthen-1-one.

Molecular Properties

Compound Name3,3-dimethyl-9-propylsulfanyl-4,9-dihydro-2H-xanthen-1-one
PubChem CID102124800
Molecular FormulaC18H22O2S
Molecular Weight302.44 g/mol
Exact Mass302.13
IUPAC Name3,3-dimethyl-9-propylsulfanyl-4,9-dihydro-2H-xanthen-1-one
SMILESCCCSC1C2=C(CC(C)(C)CC2=O)Oc2ccccc21
InChIInChI=1S/C18H22O2S/c1-4-9-21-17-12-7-5-6-8-14(12)20-15-11-18(2,3)10-13(19)16(15)17/h5-8,17H,4,9-11H2,1-3H3
InChIKeyRTYBVYSNVFTAJY-UHFFFAOYSA-N
XLogP4.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5-hydroxycyclohex-4-ene-1,3-dione
CID 164577008
9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexyl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
CID 22295716
5-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 118723054
6-amino-5-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-1H-pyrimidine-2,4-dione
CID 71734367
3,3-dimethyl-9-[2-(4-nitrophenyl)-2-oxoethyl]-4,9-dihydro-2H-xanthen-1-one
CID 139262394
12-(2-hydroxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 57342720
12-(2-fluorophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 56839649
9-(2-heptoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 126087665
9,9-dimethyl-12-propyl-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 138976712
9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-6-phenylmethoxy-4,9-dihydro-2H-xanthen-1-one
CID 139922828
9-(4-ethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1049991
3,3,6,6-tetramethyl-9-[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 12996042

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-9-propylsulfanyl-4,9-dihydro-2H-xanthen-1-one?
The IUPAC name of 3,3-dimethyl-9-propylsulfanyl-4,9-dihydro-2H-xanthen-1-one (CID 102124800) is 3,3-dimethyl-9-propylsulfanyl-4,9-dihydro-2H-xanthen-1-one.
What is the SMILES notation for 3,3-dimethyl-9-propylsulfanyl-4,9-dihydro-2H-xanthen-1-one?
The canonical SMILES for 3,3-dimethyl-9-propylsulfanyl-4,9-dihydro-2H-xanthen-1-one is CCCSC1C2=C(CC(C)(C)CC2=O)Oc2ccccc21.
What is the InChIKey of 3,3-dimethyl-9-propylsulfanyl-4,9-dihydro-2H-xanthen-1-one?
The InChIKey is RTYBVYSNVFTAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2S/c1-4-9-21-17-12-7-5-6-8-14(12)20-15-11-18(2,3)10-13(19)16(15)17/h5-8,17H,4,9-11H2,1-3H3.
What are the key properties of 3,3-dimethyl-9-propylsulfanyl-4,9-dihydro-2H-xanthen-1-one?
3,3-dimethyl-9-propylsulfanyl-4,9-dihydro-2H-xanthen-1-one has a molecular weight of 302.44 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-9-propylsulfanyl-4,9-dihydro-2H-xanthen-1-one is sourced from PubChem (CID 102124800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).