methyl 4-ethylsulfanylcarbonylbenzoate

C11H12O3S — CID 12007531

IUPACmethyl 4-ethylsulfanylcarbonylbenzoate
SMILESCCSC(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C11H12O3S/c1-3-15-11(13)9-6-4-8(5-7-9)10(12)14-2/h4-7H,3H2,1-2H3
InChIKeyHTFMWPWAIRYQIG-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.37
Rot. Bonds3

About methyl 4-ethylsulfanylcarbonylbenzoate

methyl 4-ethylsulfanylcarbonylbenzoate (PubChem CID 12007531) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is methyl 4-ethylsulfanylcarbonylbenzoate.

Molecular Properties

Compound Namemethyl 4-ethylsulfanylcarbonylbenzoate
PubChem CID12007531
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Namemethyl 4-ethylsulfanylcarbonylbenzoate
SMILESCCSC(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C11H12O3S/c1-3-15-11(13)9-6-4-8(5-7-9)10(12)14-2/h4-7H,3H2,1-2H3
InChIKeyHTFMWPWAIRYQIG-UHFFFAOYSA-N
XLogP2.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-ethylsulfanylcarbonylbenzoate?
The IUPAC name of methyl 4-ethylsulfanylcarbonylbenzoate (CID 12007531) is methyl 4-ethylsulfanylcarbonylbenzoate.
What is the SMILES notation for methyl 4-ethylsulfanylcarbonylbenzoate?
The canonical SMILES for methyl 4-ethylsulfanylcarbonylbenzoate is CCSC(=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-ethylsulfanylcarbonylbenzoate?
The InChIKey is HTFMWPWAIRYQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-3-15-11(13)9-6-4-8(5-7-9)10(12)14-2/h4-7H,3H2,1-2H3.
What are the key properties of methyl 4-ethylsulfanylcarbonylbenzoate?
methyl 4-ethylsulfanylcarbonylbenzoate has a molecular weight of 224.28 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethylsulfanylcarbonylbenzoate is sourced from PubChem (CID 12007531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).