[2,6-dimethyl-4-(9H-thioxanthen-10-ium-10-yl)phenyl] acetate

C23H21O2S+ — CID 59510988

IUPAC[2,6-dimethyl-4-(9H-thioxanthen-10-ium-10-yl)phenyl] acetate
SMILESCC(=O)Oc1c(C)cc([S+]2c3ccccc3Cc3ccccc32)cc1C
InChIInChI=1S/C23H21O2S/c1-15-12-20(13-16(2)23(15)25-17(3)24)26-21-10-6-4-8-18(21)14-19-9-5-7-11-22(19)26/h4-13H,14H2,1-3H3/q+1
InChIKeyBAHQCWJEAKFMSZ-UHFFFAOYSA-N
MW361.49 g/mol
LogP5.23
Rot. Bonds2

About [2,6-dimethyl-4-(9H-thioxanthen-10-ium-10-yl)phenyl] acetate

[2,6-dimethyl-4-(9H-thioxanthen-10-ium-10-yl)phenyl] acetate (PubChem CID 59510988) has the molecular formula C23H21O2S+ and a molecular weight of 361.49 g/mol. Its IUPAC name is [2,6-dimethyl-4-(9H-thioxanthen-10-ium-10-yl)phenyl] acetate.

Molecular Properties

Compound Name[2,6-dimethyl-4-(9H-thioxanthen-10-ium-10-yl)phenyl] acetate
PubChem CID59510988
Molecular FormulaC23H21O2S+
Molecular Weight361.49 g/mol
Exact Mass361.13
IUPAC Name[2,6-dimethyl-4-(9H-thioxanthen-10-ium-10-yl)phenyl] acetate
SMILESCC(=O)Oc1c(C)cc([S+]2c3ccccc3Cc3ccccc32)cc1C
InChIInChI=1S/C23H21O2S/c1-15-12-20(13-16(2)23(15)25-17(3)24)26-21-10-6-4-8-18(21)14-19-9-5-7-11-22(19)26/h4-13H,14H2,1-3H3/q+1
InChIKeyBAHQCWJEAKFMSZ-UHFFFAOYSA-N
XLogP5.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-(9H-thioxanthen-10-ium-10-yl)phenyl] acetate?
The IUPAC name of [2,6-dimethyl-4-(9H-thioxanthen-10-ium-10-yl)phenyl] acetate (CID 59510988) is [2,6-dimethyl-4-(9H-thioxanthen-10-ium-10-yl)phenyl] acetate.
What is the SMILES notation for [2,6-dimethyl-4-(9H-thioxanthen-10-ium-10-yl)phenyl] acetate?
The canonical SMILES for [2,6-dimethyl-4-(9H-thioxanthen-10-ium-10-yl)phenyl] acetate is CC(=O)Oc1c(C)cc([S+]2c3ccccc3Cc3ccccc32)cc1C.
What is the InChIKey of [2,6-dimethyl-4-(9H-thioxanthen-10-ium-10-yl)phenyl] acetate?
The InChIKey is BAHQCWJEAKFMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21O2S/c1-15-12-20(13-16(2)23(15)25-17(3)24)26-21-10-6-4-8-18(21)14-19-9-5-7-11-22(19)26/h4-13H,14H2,1-3H3/q+1.
What are the key properties of [2,6-dimethyl-4-(9H-thioxanthen-10-ium-10-yl)phenyl] acetate?
[2,6-dimethyl-4-(9H-thioxanthen-10-ium-10-yl)phenyl] acetate has a molecular weight of 361.49 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-(9H-thioxanthen-10-ium-10-yl)phenyl] acetate is sourced from PubChem (CID 59510988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).