ethyl 4-(3-oxopropyl)-2-sulfanylbenzoate

C12H14O3S — CID 134642627

IUPACethyl 4-(3-oxopropyl)-2-sulfanylbenzoate
SMILESCCOC(=O)c1ccc(CCC=O)cc1S
InChIInChI=1S/C12H14O3S/c1-2-15-12(14)10-6-5-9(4-3-7-13)8-11(10)16/h5-8,16H,2-4H2,1H3
InChIKeyVOYSMFGKHKZHQU-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.28
Rot. Bonds5

About ethyl 4-(3-oxopropyl)-2-sulfanylbenzoate

ethyl 4-(3-oxopropyl)-2-sulfanylbenzoate (PubChem CID 134642627) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is ethyl 4-(3-oxopropyl)-2-sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 4-(3-oxopropyl)-2-sulfanylbenzoate
PubChem CID134642627
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Nameethyl 4-(3-oxopropyl)-2-sulfanylbenzoate
SMILESCCOC(=O)c1ccc(CCC=O)cc1S
InChIInChI=1S/C12H14O3S/c1-2-15-12(14)10-6-5-9(4-3-7-13)8-11(10)16/h5-8,16H,2-4H2,1H3
InChIKeyVOYSMFGKHKZHQU-UHFFFAOYSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 4-(methoxymethyl)benzene-1,2-dicarboxylate
CID 141473681
ethyl 3-bromo-5-(3-oxopropyl)benzoate
CID 134632899
ethyl 2,5-dibutylbenzoate
CID 166059942
ethyl 4-nitro-2-(3-oxopropyl)benzoate
CID 134644320
ethyl 3-(4-oxobutyl)benzoate
CID 23468111
ethyl 3-formyl-5-(3-oxopropyl)benzoate
CID 134642858
ethyl 4-(2-bromoethyl)-2-chlorobenzoate
CID 174282952
3-(3-amino-4-ethoxycarbonylphenyl)propanoic acid
CID 134645166
ethyl 5-(3-bromopropyl)-2-formylbenzoate
CID 134642883
ethyl 5-(2-bromoethyl)-2-methylbenzoate
CID 19688473
ethyl 2-formyl-5-(3-methoxy-3-oxopropyl)benzoate
CID 134642024
ethyl 4-(3-bromopropyl)-2-(trifluoromethyl)benzoate
CID 134644305

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-oxopropyl)-2-sulfanylbenzoate?
The IUPAC name of ethyl 4-(3-oxopropyl)-2-sulfanylbenzoate (CID 134642627) is ethyl 4-(3-oxopropyl)-2-sulfanylbenzoate.
What is the SMILES notation for ethyl 4-(3-oxopropyl)-2-sulfanylbenzoate?
The canonical SMILES for ethyl 4-(3-oxopropyl)-2-sulfanylbenzoate is CCOC(=O)c1ccc(CCC=O)cc1S.
What is the InChIKey of ethyl 4-(3-oxopropyl)-2-sulfanylbenzoate?
The InChIKey is VOYSMFGKHKZHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-2-15-12(14)10-6-5-9(4-3-7-13)8-11(10)16/h5-8,16H,2-4H2,1H3.
What are the key properties of ethyl 4-(3-oxopropyl)-2-sulfanylbenzoate?
ethyl 4-(3-oxopropyl)-2-sulfanylbenzoate has a molecular weight of 238.31 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-oxopropyl)-2-sulfanylbenzoate is sourced from PubChem (CID 134642627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).