methyl 2-dibenzofuran-1-yl-5-sulfanylbenzoate

C20H14O3S — CID 163510552

IUPACmethyl 2-dibenzofuran-1-yl-5-sulfanylbenzoate
SMILESCOC(=O)c1cc(S)ccc1-c1cccc2oc3ccccc3c12
InChIInChI=1S/C20H14O3S/c1-22-20(21)16-11-12(24)9-10-13(16)14-6-4-8-18-19(14)15-5-2-3-7-17(15)23-18/h2-11,24H,1H3
InChIKeyDCIMVXQYAHOXKV-UHFFFAOYSA-N
MW334.40 g/mol
LogP5.33
Rot. Bonds2

About methyl 2-dibenzofuran-1-yl-5-sulfanylbenzoate

methyl 2-dibenzofuran-1-yl-5-sulfanylbenzoate (PubChem CID 163510552) has the molecular formula C20H14O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is methyl 2-dibenzofuran-1-yl-5-sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-dibenzofuran-1-yl-5-sulfanylbenzoate
PubChem CID163510552
Molecular FormulaC20H14O3S
Molecular Weight334.40 g/mol
Exact Mass334.07
IUPAC Namemethyl 2-dibenzofuran-1-yl-5-sulfanylbenzoate
SMILESCOC(=O)c1cc(S)ccc1-c1cccc2oc3ccccc3c12
InChIInChI=1S/C20H14O3S/c1-22-20(21)16-11-12(24)9-10-13(16)14-6-4-8-18-19(14)15-5-2-3-7-17(15)23-18/h2-11,24H,1H3
InChIKeyDCIMVXQYAHOXKV-UHFFFAOYSA-N
XLogP5.33
TPSA39.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.40
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-dibenzofuran-1-yl-5-phenylbenzoate
CID 154647061
17-bromo-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;methyl 5-bromo-2-dibenzofuran-1-ylbenzoate
CID 159293965
dimethyl dibenzofuran-1,2-dicarboxylate
CID 18366725
1-[2-[cyclobutylidene(methoxy)methyl]-4-methylphenyl]dibenzofuran
CID 142560144
methyl 5-bromo-2-(9-methylcarbazol-4-yl)benzoate
CID 126633002
ethane;methyl 5-bromo-2-naphthalen-1-ylbenzoate
CID 144844652
methyl 1-hydroxy-4-methylnaphtho[2,1-b][1]benzofuran-3-carboxylate
CID 19030293
methyl 5-fluoro-2-naphthalen-1-ylbenzoate
CID 141376687
methyl 2-phenyl-4-sulfanylbenzoate
CID 54364019
methyl dibenzofuran-2-carboxylate
CID 3702628
methyl 3-acetylazulene-1-carboxylate
CID 11241652
methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 54690322

Frequently Asked Questions

What is the IUPAC name of methyl 2-dibenzofuran-1-yl-5-sulfanylbenzoate?
The IUPAC name of methyl 2-dibenzofuran-1-yl-5-sulfanylbenzoate (CID 163510552) is methyl 2-dibenzofuran-1-yl-5-sulfanylbenzoate.
What is the SMILES notation for methyl 2-dibenzofuran-1-yl-5-sulfanylbenzoate?
The canonical SMILES for methyl 2-dibenzofuran-1-yl-5-sulfanylbenzoate is COC(=O)c1cc(S)ccc1-c1cccc2oc3ccccc3c12.
What is the InChIKey of methyl 2-dibenzofuran-1-yl-5-sulfanylbenzoate?
The InChIKey is DCIMVXQYAHOXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O3S/c1-22-20(21)16-11-12(24)9-10-13(16)14-6-4-8-18-19(14)15-5-2-3-7-17(15)23-18/h2-11,24H,1H3.
What are the key properties of methyl 2-dibenzofuran-1-yl-5-sulfanylbenzoate?
methyl 2-dibenzofuran-1-yl-5-sulfanylbenzoate has a molecular weight of 334.40 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-dibenzofuran-1-yl-5-sulfanylbenzoate is sourced from PubChem (CID 163510552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).