(3,4-dimethyl-9-oxothioxanthen-2-yl)methyl-trimethylazanium

C19H22NOS+ — CID 91587547

IUPAC(3,4-dimethyl-9-oxothioxanthen-2-yl)methyl-trimethylazanium
SMILESCc1c(C[N+](C)(C)C)cc2c(=O)c3ccccc3sc2c1C
InChIInChI=1S/C19H22NOS/c1-12-13(2)19-16(10-14(12)11-20(3,4)5)18(21)15-8-6-7-9-17(15)22-19/h6-10H,11H2,1-5H3/q+1
InChIKeyBJESGRHJCWNJSF-UHFFFAOYSA-N
MW312.46 g/mol
LogP4.24
Rot. Bonds2

About (3,4-dimethyl-9-oxothioxanthen-2-yl)methyl-trimethylazanium

(3,4-dimethyl-9-oxothioxanthen-2-yl)methyl-trimethylazanium (PubChem CID 91587547) has the molecular formula C19H22NOS+ and a molecular weight of 312.46 g/mol. Its IUPAC name is (3,4-dimethyl-9-oxothioxanthen-2-yl)methyl-trimethylazanium.

Molecular Properties

Compound Name(3,4-dimethyl-9-oxothioxanthen-2-yl)methyl-trimethylazanium
PubChem CID91587547
Molecular FormulaC19H22NOS+
Molecular Weight312.46 g/mol
Exact Mass312.14
IUPAC Name(3,4-dimethyl-9-oxothioxanthen-2-yl)methyl-trimethylazanium
SMILESCc1c(C[N+](C)(C)C)cc2c(=O)c3ccccc3sc2c1C
InChIInChI=1S/C19H22NOS/c1-12-13(2)19-16(10-14(12)11-20(3,4)5)18(21)15-8-6-7-9-17(15)22-19/h6-10H,11H2,1-5H3/q+1
InChIKeyBJESGRHJCWNJSF-UHFFFAOYSA-N
XLogP4.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis([3-(3,4-dimethyl-9-oxothioxanthen-2-yl)oxy-2-hydroxypropyl]-trimethylazanium);methane
CID 157063668
3,4-dimethylthioxanthen-9-one
CID 13113961
2,3,4-trimethyldibenzothiophene
CID 15818020
2-chloro-4-ethylthioxanthen-9-one
CID 71344920
2-iodo-4-methylthioxanthen-9-one
CID 145386741
anthracene;2,4-diethylthioxanthen-9-one
CID 174943312
4-aminothioxanthen-9-one
CID 14929523
1-methyl-[1]benzothiolo[2,3-c]pyran-3-one
CID 14176043
2,4-bis(1-bromoethyl)thioxanthen-9-one
CID 118103146
2,4-bis(2-hydroxyethyl)thioxanthen-9-one
CID 67358196
2,4-dihexylthioxanthen-9-one
CID 159572368
2-methylthieno[2,3-b]thiochromen-4-one
CID 14920148

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethyl-9-oxothioxanthen-2-yl)methyl-trimethylazanium?
The IUPAC name of (3,4-dimethyl-9-oxothioxanthen-2-yl)methyl-trimethylazanium (CID 91587547) is (3,4-dimethyl-9-oxothioxanthen-2-yl)methyl-trimethylazanium.
What is the SMILES notation for (3,4-dimethyl-9-oxothioxanthen-2-yl)methyl-trimethylazanium?
The canonical SMILES for (3,4-dimethyl-9-oxothioxanthen-2-yl)methyl-trimethylazanium is Cc1c(C[N+](C)(C)C)cc2c(=O)c3ccccc3sc2c1C.
What is the InChIKey of (3,4-dimethyl-9-oxothioxanthen-2-yl)methyl-trimethylazanium?
The InChIKey is BJESGRHJCWNJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22NOS/c1-12-13(2)19-16(10-14(12)11-20(3,4)5)18(21)15-8-6-7-9-17(15)22-19/h6-10H,11H2,1-5H3/q+1.
What are the key properties of (3,4-dimethyl-9-oxothioxanthen-2-yl)methyl-trimethylazanium?
(3,4-dimethyl-9-oxothioxanthen-2-yl)methyl-trimethylazanium has a molecular weight of 312.46 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethyl-9-oxothioxanthen-2-yl)methyl-trimethylazanium is sourced from PubChem (CID 91587547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).