2,7-dimethyl-9-(2-methylphenyl)thioxanthen-9-ol

C22H20OS — CID 59015153

IUPAC2,7-dimethyl-9-(2-methylphenyl)thioxanthen-9-ol
SMILESCc1ccc2c(c1)C(O)(c1ccccc1C)c1cc(C)ccc1S2
InChIInChI=1S/C22H20OS/c1-14-8-10-20-18(12-14)22(23,17-7-5-4-6-16(17)3)19-13-15(2)9-11-21(19)24-20/h4-13,23H,1-3H3
InChIKeySLWKSNUDWRXCID-UHFFFAOYSA-N
MW332.47 g/mol
LogP5.36
Rot. Bonds1

About 2,7-dimethyl-9-(2-methylphenyl)thioxanthen-9-ol

2,7-dimethyl-9-(2-methylphenyl)thioxanthen-9-ol (PubChem CID 59015153) has the molecular formula C22H20OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 2,7-dimethyl-9-(2-methylphenyl)thioxanthen-9-ol.

Molecular Properties

Compound Name2,7-dimethyl-9-(2-methylphenyl)thioxanthen-9-ol
PubChem CID59015153
Molecular FormulaC22H20OS
Molecular Weight332.47 g/mol
Exact Mass332.12
IUPAC Name2,7-dimethyl-9-(2-methylphenyl)thioxanthen-9-ol
SMILESCc1ccc2c(c1)C(O)(c1ccccc1C)c1cc(C)ccc1S2
InChIInChI=1S/C22H20OS/c1-14-8-10-20-18(12-14)22(23,17-7-5-4-6-16(17)3)19-13-15(2)9-11-21(19)24-20/h4-13,23H,1-3H3
InChIKeySLWKSNUDWRXCID-UHFFFAOYSA-N
XLogP5.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.47
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-9-(2-methylphenyl)thioxanthen-9-ol?
The IUPAC name of 2,7-dimethyl-9-(2-methylphenyl)thioxanthen-9-ol (CID 59015153) is 2,7-dimethyl-9-(2-methylphenyl)thioxanthen-9-ol.
What is the SMILES notation for 2,7-dimethyl-9-(2-methylphenyl)thioxanthen-9-ol?
The canonical SMILES for 2,7-dimethyl-9-(2-methylphenyl)thioxanthen-9-ol is Cc1ccc2c(c1)C(O)(c1ccccc1C)c1cc(C)ccc1S2.
What is the InChIKey of 2,7-dimethyl-9-(2-methylphenyl)thioxanthen-9-ol?
The InChIKey is SLWKSNUDWRXCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20OS/c1-14-8-10-20-18(12-14)22(23,17-7-5-4-6-16(17)3)19-13-15(2)9-11-21(19)24-20/h4-13,23H,1-3H3.
What are the key properties of 2,7-dimethyl-9-(2-methylphenyl)thioxanthen-9-ol?
2,7-dimethyl-9-(2-methylphenyl)thioxanthen-9-ol has a molecular weight of 332.47 g/mol, XLogP of 5.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-9-(2-methylphenyl)thioxanthen-9-ol is sourced from PubChem (CID 59015153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).