methyl 2-(2-oxo-1,3-dithiol-4-yl)benzoate

C11H8O3S2 — CID 11021386

IUPACmethyl 2-(2-oxo-1,3-dithiol-4-yl)benzoate
SMILESCOC(=O)c1ccccc1-c1csc(=O)s1
InChIInChI=1S/C11H8O3S2/c1-14-10(12)8-5-3-2-4-7(8)9-6-15-11(13)16-9/h2-6H,1H3
InChIKeyHPVBQCSFQALPNG-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.62
Rot. Bonds2

About methyl 2-(2-oxo-1,3-dithiol-4-yl)benzoate

methyl 2-(2-oxo-1,3-dithiol-4-yl)benzoate (PubChem CID 11021386) has the molecular formula C11H8O3S2 and a molecular weight of 252.32 g/mol. Its IUPAC name is methyl 2-(2-oxo-1,3-dithiol-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(2-oxo-1,3-dithiol-4-yl)benzoate
PubChem CID11021386
Molecular FormulaC11H8O3S2
Molecular Weight252.32 g/mol
Exact Mass251.99
IUPAC Namemethyl 2-(2-oxo-1,3-dithiol-4-yl)benzoate
SMILESCOC(=O)c1ccccc1-c1csc(=O)s1
InChIInChI=1S/C11H8O3S2/c1-14-10(12)8-5-3-2-4-7(8)9-6-15-11(13)16-9/h2-6H,1H3
InChIKeyHPVBQCSFQALPNG-UHFFFAOYSA-N
XLogP2.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-(4-phenyl-1,3-thiazol-2-yl)benzoate
CID 142384414
methyl 2-(2-chlorophenyl)benzoate
CID 1393589
methyl 2-(4-tert-butyl-1,3-thiazol-2-yl)benzoate
CID 59820228
methyl 2-(3-methoxythiophen-2-yl)benzoate
CID 141479159
methyl 2-phosphanylbenzoate
CID 156736008
methyl 3-acetylazulene-1-carboxylate
CID 11241652
dimethyl 9,10-dioxoanthracene-1,4-dicarboxylate
CID 11771669
methyl 2-(5-acetylfuran-2-yl)benzoate
CID 16649203
ethane;methyl 2-methoxybenzoate
CID 178037044
methyl 2-(2-acetylphenyl)-4-methylbenzoate
CID 143835405

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-oxo-1,3-dithiol-4-yl)benzoate?
The IUPAC name of methyl 2-(2-oxo-1,3-dithiol-4-yl)benzoate (CID 11021386) is methyl 2-(2-oxo-1,3-dithiol-4-yl)benzoate.
What is the SMILES notation for methyl 2-(2-oxo-1,3-dithiol-4-yl)benzoate?
The canonical SMILES for methyl 2-(2-oxo-1,3-dithiol-4-yl)benzoate is COC(=O)c1ccccc1-c1csc(=O)s1.
What is the InChIKey of methyl 2-(2-oxo-1,3-dithiol-4-yl)benzoate?
The InChIKey is HPVBQCSFQALPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O3S2/c1-14-10(12)8-5-3-2-4-7(8)9-6-15-11(13)16-9/h2-6H,1H3.
What are the key properties of methyl 2-(2-oxo-1,3-dithiol-4-yl)benzoate?
methyl 2-(2-oxo-1,3-dithiol-4-yl)benzoate has a molecular weight of 252.32 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-oxo-1,3-dithiol-4-yl)benzoate is sourced from PubChem (CID 11021386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).