ethyl 2-(1-chloro-2-oxopropyl)-6-methylsulfanylbenzoate

C13H15ClO3S — CID 134641012

IUPACethyl 2-(1-chloro-2-oxopropyl)-6-methylsulfanylbenzoate
SMILESCCOC(=O)c1c(SC)cccc1C(Cl)C(C)=O
InChIInChI=1S/C13H15ClO3S/c1-4-17-13(16)11-9(12(14)8(2)15)6-5-7-10(11)18-3/h5-7,12H,4H2,1-3H3
InChIKeyCHGOEPCOZYIECA-UHFFFAOYSA-N
MW286.78 g/mol
LogP3.45
Rot. Bonds5

About ethyl 2-(1-chloro-2-oxopropyl)-6-methylsulfanylbenzoate

ethyl 2-(1-chloro-2-oxopropyl)-6-methylsulfanylbenzoate (PubChem CID 134641012) has the molecular formula C13H15ClO3S and a molecular weight of 286.78 g/mol. Its IUPAC name is ethyl 2-(1-chloro-2-oxopropyl)-6-methylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 2-(1-chloro-2-oxopropyl)-6-methylsulfanylbenzoate
PubChem CID134641012
Molecular FormulaC13H15ClO3S
Molecular Weight286.78 g/mol
Exact Mass286.04
IUPAC Nameethyl 2-(1-chloro-2-oxopropyl)-6-methylsulfanylbenzoate
SMILESCCOC(=O)c1c(SC)cccc1C(Cl)C(C)=O
InChIInChI=1S/C13H15ClO3S/c1-4-17-13(16)11-9(12(14)8(2)15)6-5-7-10(11)18-3/h5-7,12H,4H2,1-3H3
InChIKeyCHGOEPCOZYIECA-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
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 2-(1-chloro-2-oxopropyl)-6-(trifluoromethylsulfanyl)benzoate
CID 134640869
3-(1-chloro-2-oxopropyl)-2-ethoxycarbonylbenzoic acid
CID 134641856
ethyl 2-methyl-6-methylsulfanylbenzoate
CID 91880992
ethyl 3-(1-chloro-2-oxopropyl)-2-ethylbenzoate
CID 134645099
1-(2-bromo-3-methylsulfanylphenyl)-1-chloropropan-2-one
CID 130894308
ethyl 3-(1-chloro-2-oxopropyl)-2-formylbenzoate
CID 134642864
ethyl 2-(1-bromo-2-oxopropyl)-6-fluorobenzoate
CID 134644289
ethyl 3-(1-chloro-2-oxopropyl)-2-(trifluoromethylsulfanyl)benzoate
CID 134644937
2-(1-chloro-2-oxopropyl)-6-ethoxybenzoic acid
CID 170837659
ethyl 2,6-difluorobenzoate
CID 519631
1-chloro-1-(3-ethoxy-2-fluorophenyl)propan-2-one
CID 131595691
ethyl 2-bromo-3-methylsulfanylbenzoate
CID 91880914

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-chloro-2-oxopropyl)-6-methylsulfanylbenzoate?
The IUPAC name of ethyl 2-(1-chloro-2-oxopropyl)-6-methylsulfanylbenzoate (CID 134641012) is ethyl 2-(1-chloro-2-oxopropyl)-6-methylsulfanylbenzoate.
What is the SMILES notation for ethyl 2-(1-chloro-2-oxopropyl)-6-methylsulfanylbenzoate?
The canonical SMILES for ethyl 2-(1-chloro-2-oxopropyl)-6-methylsulfanylbenzoate is CCOC(=O)c1c(SC)cccc1C(Cl)C(C)=O.
What is the InChIKey of ethyl 2-(1-chloro-2-oxopropyl)-6-methylsulfanylbenzoate?
The InChIKey is CHGOEPCOZYIECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3S/c1-4-17-13(16)11-9(12(14)8(2)15)6-5-7-10(11)18-3/h5-7,12H,4H2,1-3H3.
What are the key properties of ethyl 2-(1-chloro-2-oxopropyl)-6-methylsulfanylbenzoate?
ethyl 2-(1-chloro-2-oxopropyl)-6-methylsulfanylbenzoate has a molecular weight of 286.78 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-chloro-2-oxopropyl)-6-methylsulfanylbenzoate is sourced from PubChem (CID 134641012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).