methyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-1,3-dithiole-4-carboxylate

C24H18O2S4 — CID 10528224

IUPACmethyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-1,3-dithiole-4-carboxylate
SMILESCOC(=O)C1=CSC(=c2c3ccccc3c(=C3SC(C)=C(C)S3)c3ccccc23)S1
InChIInChI=1S/C24H18O2S4/c1-13-14(2)29-24(28-13)21-17-10-6-4-8-15(17)20(16-9-5-7-11-18(16)21)23-27-12-19(30-23)22(25)26-3/h4-12H,1-3H3
InChIKeyKSGTZJQFAODQJE-UHFFFAOYSA-N
MW466.67 g/mol
LogP6.35
Rot. Bonds1

About methyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-1,3-dithiole-4-carboxylate

methyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-1,3-dithiole-4-carboxylate (PubChem CID 10528224) has the molecular formula C24H18O2S4 and a molecular weight of 466.67 g/mol. Its IUPAC name is methyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-1,3-dithiole-4-carboxylate
PubChem CID10528224
Molecular FormulaC24H18O2S4
Molecular Weight466.67 g/mol
Exact Mass466.02
IUPAC Namemethyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-1,3-dithiole-4-carboxylate
SMILESCOC(=O)C1=CSC(=c2c3ccccc3c(=C3SC(C)=C(C)S3)c3ccccc23)S1
InChIInChI=1S/C24H18O2S4/c1-13-14(2)29-24(28-13)21-17-10-6-4-8-15(17)20(16-9-5-7-11-18(16)21)23-27-12-19(30-23)22(25)26-3/h4-12H,1-3H3
InChIKeyKSGTZJQFAODQJE-UHFFFAOYSA-N
XLogP6.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiole-4-carboxylate
CID 15417467
4,5-dimethyl-2-[10-(4-methyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-1,3-dithiole
CID 15417471
dimethyl anthracene-9,10-dicarboxylate
CID 139057809
dimethyl 2-benzothiophene-1,3-dicarboxylate
CID 24977408
2-methoxycarbonyl-3,6-dimethylbenzoic acid
CID 103845883
dimethyl 3,4-dimethylnaphthalene-1,2-dicarboxylate
CID 151167949
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl 3-hydroxy-6-methylbenzene-1,2-dicarboxylate
CID 14671429
ethane;methane;methyl 2-methylbenzoate
CID 168902289
1-O-methyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate
CID 6424489
methyl 1-methylnaphthalene-2-carboxylate
CID 13491498
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666

Frequently Asked Questions

What is the IUPAC name of methyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-1,3-dithiole-4-carboxylate?
The IUPAC name of methyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-1,3-dithiole-4-carboxylate (CID 10528224) is methyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-1,3-dithiole-4-carboxylate.
What is the SMILES notation for methyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-1,3-dithiole-4-carboxylate?
The canonical SMILES for methyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-1,3-dithiole-4-carboxylate is COC(=O)C1=CSC(=c2c3ccccc3c(=C3SC(C)=C(C)S3)c3ccccc23)S1.
What is the InChIKey of methyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-1,3-dithiole-4-carboxylate?
The InChIKey is KSGTZJQFAODQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O2S4/c1-13-14(2)29-24(28-13)21-17-10-6-4-8-15(17)20(16-9-5-7-11-18(16)21)23-27-12-19(30-23)22(25)26-3/h4-12H,1-3H3.
What are the key properties of methyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-1,3-dithiole-4-carboxylate?
methyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-1,3-dithiole-4-carboxylate has a molecular weight of 466.67 g/mol, XLogP of 6.35, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 10528224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).