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

C22H22O2S — CID 134850709

IUPAC9-benzylsulfanyl-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1ccccc1C2SCc1ccccc1
InChIInChI=1S/C22H22O2S/c1-22(2)12-17(23)20-19(13-22)24-18-11-7-6-10-16(18)21(20)25-14-15-8-4-3-5-9-15/h3-11,21H,12-14H2,1-2H3
InChIKeyBWAJBALUPWPNBI-UHFFFAOYSA-N
MW350.48 g/mol
LogP5.70
Rot. Bonds3

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

9-benzylsulfanyl-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one (PubChem CID 134850709) has the molecular formula C22H22O2S and a molecular weight of 350.48 g/mol. Its IUPAC name is 9-benzylsulfanyl-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one.

Molecular Properties

Compound Name9-benzylsulfanyl-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
PubChem CID134850709
Molecular FormulaC22H22O2S
Molecular Weight350.48 g/mol
Exact Mass350.13
IUPAC Name9-benzylsulfanyl-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1ccccc1C2SCc1ccccc1
InChIInChI=1S/C22H22O2S/c1-22(2)12-17(23)20-19(13-22)24-18-11-7-6-10-16(18)21(20)25-14-15-8-4-3-5-9-15/h3-11,21H,12-14H2,1-2H3
InChIKeyBWAJBALUPWPNBI-UHFFFAOYSA-N
XLogP5.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.48
LogP ≤ 55.70
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-Butylphenyl)methylsulfanyl]-3-methylchromen-4-one
CID 17756068
2-{[(4-tert-Butylphenyl)methyl]sulfanyl}-4H-1-benzopyran-4-one
CID 44365237
2-[(4-Tert-butylphenyl)methylsulfanyl]-3-methylchromen-4-one
CID 44365473
5,5-dimethyl-2-(9H-xanthen-9-yl)cyclohexane-1,3-dione
CID 739296
(9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
CID 7068786
5,5-Dimethyl-3-(4-phenoxyphenyl)cyclohex-2-en-1-one
CID 44143986
2-[2-(4-Tert-butylphenyl)ethylsulfanyl]-3-methylchromen-4-one
CID 44365282
1-[3-[(5-Acetyl-2-methoxyphenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2804278
2-[(4-Tert-butylphenyl)methylsulfanyl]-3-ethylchromen-4-one
CID 44365461

Frequently Asked Questions

What is the IUPAC name of 9-benzylsulfanyl-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The IUPAC name of 9-benzylsulfanyl-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one (CID 134850709) is 9-benzylsulfanyl-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one.
What is the SMILES notation for 9-benzylsulfanyl-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The canonical SMILES for 9-benzylsulfanyl-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one is CC1(C)CC(=O)C2=C(C1)Oc1ccccc1C2SCc1ccccc1.
What is the InChIKey of 9-benzylsulfanyl-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The InChIKey is BWAJBALUPWPNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O2S/c1-22(2)12-17(23)20-19(13-22)24-18-11-7-6-10-16(18)21(20)25-14-15-8-4-3-5-9-15/h3-11,21H,12-14H2,1-2H3.
What are the key properties of 9-benzylsulfanyl-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
9-benzylsulfanyl-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one has a molecular weight of 350.48 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzylsulfanyl-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one is sourced from PubChem (CID 134850709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).