ethyl 3-(2-chloropropanoyl)-4-methylsulfanylbenzoate

C13H15ClO3S — CID 134643770

IUPACethyl 3-(2-chloropropanoyl)-4-methylsulfanylbenzoate
SMILESCCOC(=O)c1ccc(SC)c(C(=O)C(C)Cl)c1
InChIInChI=1S/C13H15ClO3S/c1-4-17-13(16)9-5-6-11(18-3)10(7-9)12(15)8(2)14/h5-8H,4H2,1-3H3
InChIKeyVMKWDPVOXVBQIJ-UHFFFAOYSA-N
MW286.78 g/mol
LogP3.40
Rot. Bonds5

About ethyl 3-(2-chloropropanoyl)-4-methylsulfanylbenzoate

ethyl 3-(2-chloropropanoyl)-4-methylsulfanylbenzoate (PubChem CID 134643770) has the molecular formula C13H15ClO3S and a molecular weight of 286.78 g/mol. Its IUPAC name is ethyl 3-(2-chloropropanoyl)-4-methylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 3-(2-chloropropanoyl)-4-methylsulfanylbenzoate
PubChem CID134643770
Molecular FormulaC13H15ClO3S
Molecular Weight286.78 g/mol
Exact Mass286.04
IUPAC Nameethyl 3-(2-chloropropanoyl)-4-methylsulfanylbenzoate
SMILESCCOC(=O)c1ccc(SC)c(C(=O)C(C)Cl)c1
InChIInChI=1S/C13H15ClO3S/c1-4-17-13(16)9-5-6-11(18-3)10(7-9)12(15)8(2)14/h5-8H,4H2,1-3H3
InChIKeyVMKWDPVOXVBQIJ-UHFFFAOYSA-N
XLogP3.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-chloropropanoyl)-3-formylbenzoate
CID 134641196
ethyl 3-hydrazinyl-4-methylsulfanylbenzoate
CID 134642597
ethyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate
CID 134648937
ethyl 4-(2,2-dichloroacetyl)benzoate
CID 146010317
ethyl 4-(2-chloropropanoyl)-2-ethoxybenzoate
CID 134642958
ethyl 5-amino-2-(2-chloropropanoyl)benzoate
CID 134644200
ethyl 5-(2-chloropropanoyl)-2-(difluoromethoxy)benzoate
CID 134645004
ethyl 3-(2-chloropropanoyl)-5-iodobenzoate
CID 134642637
ethyl 4-(3-ethoxy-3-oxopropyl)-3-methylsulfanylbenzoate
CID 134642317
ethyl 5-(2-chloropropanoyl)thiophene-2-carboxylate
CID 146010362
ethyl 3-(2-chloropropanoyl)-2-iodobenzoate
CID 134642706
ethyl 2,4-dimethyl-5-methylsulfanylbenzoate
CID 164892847

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloropropanoyl)-4-methylsulfanylbenzoate?
The IUPAC name of ethyl 3-(2-chloropropanoyl)-4-methylsulfanylbenzoate (CID 134643770) is ethyl 3-(2-chloropropanoyl)-4-methylsulfanylbenzoate.
What is the SMILES notation for ethyl 3-(2-chloropropanoyl)-4-methylsulfanylbenzoate?
The canonical SMILES for ethyl 3-(2-chloropropanoyl)-4-methylsulfanylbenzoate is CCOC(=O)c1ccc(SC)c(C(=O)C(C)Cl)c1.
What is the InChIKey of ethyl 3-(2-chloropropanoyl)-4-methylsulfanylbenzoate?
The InChIKey is VMKWDPVOXVBQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3S/c1-4-17-13(16)9-5-6-11(18-3)10(7-9)12(15)8(2)14/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 3-(2-chloropropanoyl)-4-methylsulfanylbenzoate?
ethyl 3-(2-chloropropanoyl)-4-methylsulfanylbenzoate has a molecular weight of 286.78 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloropropanoyl)-4-methylsulfanylbenzoate is sourced from PubChem (CID 134643770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).