9-(4-methoxy-2,6-dimethylphenyl)thioxanthen-9-ol

C22H20O2S — CID 16753799

IUPAC9-(4-methoxy-2,6-dimethylphenyl)thioxanthen-9-ol
SMILESCOc1cc(C)c(C2(O)c3ccccc3Sc3ccccc32)c(C)c1
InChIInChI=1S/C22H20O2S/c1-14-12-16(24-3)13-15(2)21(14)22(23)17-8-4-6-10-19(17)25-20-11-7-5-9-18(20)22/h4-13,23H,1-3H3
InChIKeyKPXCCWFBEUQJLT-UHFFFAOYSA-N
MW348.47 g/mol
LogP5.06
Rot. Bonds2

About 9-(4-methoxy-2,6-dimethylphenyl)thioxanthen-9-ol

9-(4-methoxy-2,6-dimethylphenyl)thioxanthen-9-ol (PubChem CID 16753799) has the molecular formula C22H20O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 9-(4-methoxy-2,6-dimethylphenyl)thioxanthen-9-ol.

Molecular Properties

Compound Name9-(4-methoxy-2,6-dimethylphenyl)thioxanthen-9-ol
PubChem CID16753799
Molecular FormulaC22H20O2S
Molecular Weight348.47 g/mol
Exact Mass348.12
IUPAC Name9-(4-methoxy-2,6-dimethylphenyl)thioxanthen-9-ol
SMILESCOc1cc(C)c(C2(O)c3ccccc3Sc3ccccc32)c(C)c1
InChIInChI=1S/C22H20O2S/c1-14-12-16(24-3)13-15(2)21(14)22(23)17-8-4-6-10-19(17)25-20-11-7-5-9-18(20)22/h4-13,23H,1-3H3
InChIKeyKPXCCWFBEUQJLT-UHFFFAOYSA-N
XLogP5.06
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(4-methoxy-2,6-dimethylphenyl)thioxanthen-9-ol?
The IUPAC name of 9-(4-methoxy-2,6-dimethylphenyl)thioxanthen-9-ol (CID 16753799) is 9-(4-methoxy-2,6-dimethylphenyl)thioxanthen-9-ol.
What is the SMILES notation for 9-(4-methoxy-2,6-dimethylphenyl)thioxanthen-9-ol?
The canonical SMILES for 9-(4-methoxy-2,6-dimethylphenyl)thioxanthen-9-ol is COc1cc(C)c(C2(O)c3ccccc3Sc3ccccc32)c(C)c1.
What is the InChIKey of 9-(4-methoxy-2,6-dimethylphenyl)thioxanthen-9-ol?
The InChIKey is KPXCCWFBEUQJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O2S/c1-14-12-16(24-3)13-15(2)21(14)22(23)17-8-4-6-10-19(17)25-20-11-7-5-9-18(20)22/h4-13,23H,1-3H3.
What are the key properties of 9-(4-methoxy-2,6-dimethylphenyl)thioxanthen-9-ol?
9-(4-methoxy-2,6-dimethylphenyl)thioxanthen-9-ol has a molecular weight of 348.47 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methoxy-2,6-dimethylphenyl)thioxanthen-9-ol is sourced from PubChem (CID 16753799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).