7-methyl-9-oxothioxanthene-3-carbonitrile

C15H9NOS — CID 10658399

IUPAC7-methyl-9-oxothioxanthene-3-carbonitrile
SMILESCc1ccc2sc3cc(C#N)ccc3c(=O)c2c1
InChIInChI=1S/C15H9NOS/c1-9-2-5-13-12(6-9)15(17)11-4-3-10(8-16)7-14(11)18-13/h2-7H,1H3
InChIKeyZHCRWKKCGIXSAS-UHFFFAOYSA-N
MW251.31 g/mol
LogP3.59
Rot. Bonds

About 7-methyl-9-oxothioxanthene-3-carbonitrile

7-methyl-9-oxothioxanthene-3-carbonitrile (PubChem CID 10658399) has the molecular formula C15H9NOS and a molecular weight of 251.31 g/mol. Its IUPAC name is 7-methyl-9-oxothioxanthene-3-carbonitrile.

Molecular Properties

Compound Name7-methyl-9-oxothioxanthene-3-carbonitrile
PubChem CID10658399
Molecular FormulaC15H9NOS
Molecular Weight251.31 g/mol
Exact Mass251.04
IUPAC Name7-methyl-9-oxothioxanthene-3-carbonitrile
SMILESCc1ccc2sc3cc(C#N)ccc3c(=O)c2c1
InChIInChI=1S/C15H9NOS/c1-9-2-5-13-12(6-9)15(17)11-4-3-10(8-16)7-14(11)18-13/h2-7H,1H3
InChIKeyZHCRWKKCGIXSAS-UHFFFAOYSA-N
XLogP3.59
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-9-oxothioxanthene-3-carboxylic acid chloride
CID 86587294
7-methyl-9-oxothioxanthene-3-carboxamide
CID 10730685
3-(2,6-dimethyl-4-oxothiochromen-3-yl)-2,6-dimethylthiochromen-4-one
CID 10385011
3-methyl-1-benzothiophene-2,5-dicarbonitrile
CID 130942345
2-methyl-1-benzothiophene-3,6-dicarbonitrile
CID 130898981
6,18-dimethyl-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene
CID 155358638
7-fluorodibenzothiophene-3-carbonitrile
CID 50993107
2,5-dimethyl-1-benzothiophene-3-carbonitrile
CID 84739601
11-bromo-2-methylnaphtho[2,3-b]thioxanthen-14-one
CID 59502538
2-fluoro-3-methyl-1-benzothiophene-5-carbonitrile
CID 131169638
9-[8-[8-(3-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-3-carbonitrile
CID 118396704
8-methyldibenzofuran-2-carbonitrile
CID 118232593

Frequently Asked Questions

What is the IUPAC name of 7-methyl-9-oxothioxanthene-3-carbonitrile?
The IUPAC name of 7-methyl-9-oxothioxanthene-3-carbonitrile (CID 10658399) is 7-methyl-9-oxothioxanthene-3-carbonitrile.
What is the SMILES notation for 7-methyl-9-oxothioxanthene-3-carbonitrile?
The canonical SMILES for 7-methyl-9-oxothioxanthene-3-carbonitrile is Cc1ccc2sc3cc(C#N)ccc3c(=O)c2c1.
What is the InChIKey of 7-methyl-9-oxothioxanthene-3-carbonitrile?
The InChIKey is ZHCRWKKCGIXSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NOS/c1-9-2-5-13-12(6-9)15(17)11-4-3-10(8-16)7-14(11)18-13/h2-7H,1H3.
What are the key properties of 7-methyl-9-oxothioxanthene-3-carbonitrile?
7-methyl-9-oxothioxanthene-3-carbonitrile has a molecular weight of 251.31 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-9-oxothioxanthene-3-carbonitrile is sourced from PubChem (CID 10658399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).