methyl 3-(2-iodosulfanylethynyl)-4-methylbenzoate

C11H9IO2S — CID 154693389

IUPACmethyl 3-(2-iodosulfanylethynyl)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(C#CSI)c1
InChIInChI=1S/C11H9IO2S/c1-8-3-4-10(11(13)14-2)7-9(8)5-6-15-12/h3-4,7H,1-2H3
InChIKeyIHYDCUGNKSVIJR-UHFFFAOYSA-N
MW332.16 g/mol
LogP3.17
Rot. Bonds1

About methyl 3-(2-iodosulfanylethynyl)-4-methylbenzoate

methyl 3-(2-iodosulfanylethynyl)-4-methylbenzoate (PubChem CID 154693389) has the molecular formula C11H9IO2S and a molecular weight of 332.16 g/mol. Its IUPAC name is methyl 3-(2-iodosulfanylethynyl)-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(2-iodosulfanylethynyl)-4-methylbenzoate
PubChem CID154693389
Molecular FormulaC11H9IO2S
Molecular Weight332.16 g/mol
Exact Mass331.94
IUPAC Namemethyl 3-(2-iodosulfanylethynyl)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(C#CSI)c1
InChIInChI=1S/C11H9IO2S/c1-8-3-4-10(11(13)14-2)7-9(8)5-6-15-12/h3-4,7H,1-2H3
InChIKeyIHYDCUGNKSVIJR-UHFFFAOYSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methyl-4-(2-phenylethynyl)benzoate
CID 122226326
1-[4-methyl-3-(3-sulfanylprop-1-ynyl)phenyl]ethanone
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methyl 4-methyl-3-[2-(5H-pyrrolo[2,3-b]pyrazin-3-yl)ethynyl]benzoate
CID 175157829
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948
methyl 4-methoxy-3-(3-sulfanylprop-1-ynyl)benzoate
CID 169487411
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate
CID 59212520
trifluoro-(5-methoxycarbonyl-2-methylphenyl)boranuide
CID 75176026

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-iodosulfanylethynyl)-4-methylbenzoate?
The IUPAC name of methyl 3-(2-iodosulfanylethynyl)-4-methylbenzoate (CID 154693389) is methyl 3-(2-iodosulfanylethynyl)-4-methylbenzoate.
What is the SMILES notation for methyl 3-(2-iodosulfanylethynyl)-4-methylbenzoate?
The canonical SMILES for methyl 3-(2-iodosulfanylethynyl)-4-methylbenzoate is COC(=O)c1ccc(C)c(C#CSI)c1.
What is the InChIKey of methyl 3-(2-iodosulfanylethynyl)-4-methylbenzoate?
The InChIKey is IHYDCUGNKSVIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9IO2S/c1-8-3-4-10(11(13)14-2)7-9(8)5-6-15-12/h3-4,7H,1-2H3.
What are the key properties of methyl 3-(2-iodosulfanylethynyl)-4-methylbenzoate?
methyl 3-(2-iodosulfanylethynyl)-4-methylbenzoate has a molecular weight of 332.16 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-iodosulfanylethynyl)-4-methylbenzoate is sourced from PubChem (CID 154693389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).