ethyl 3-methylsulfanyl-5-propanoylbenzoate

C13H16O3S — CID 134641941

IUPACethyl 3-methylsulfanyl-5-propanoylbenzoate
SMILESCCOC(=O)c1cc(SC)cc(C(=O)CC)c1
InChIInChI=1S/C13H16O3S/c1-4-12(14)9-6-10(13(15)16-5-2)8-11(7-9)17-3/h6-8H,4-5H2,1-3H3
InChIKeyLAZPWLURVWWTBC-UHFFFAOYSA-N
MW252.33 g/mol
LogP3.18
Rot. Bonds5

About ethyl 3-methylsulfanyl-5-propanoylbenzoate

ethyl 3-methylsulfanyl-5-propanoylbenzoate (PubChem CID 134641941) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is ethyl 3-methylsulfanyl-5-propanoylbenzoate.

Molecular Properties

Compound Nameethyl 3-methylsulfanyl-5-propanoylbenzoate
PubChem CID134641941
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Nameethyl 3-methylsulfanyl-5-propanoylbenzoate
SMILESCCOC(=O)c1cc(SC)cc(C(=O)CC)c1
InChIInChI=1S/C13H16O3S/c1-4-12(14)9-6-10(13(15)16-5-2)8-11(7-9)17-3/h6-8H,4-5H2,1-3H3
InChIKeyLAZPWLURVWWTBC-UHFFFAOYSA-N
XLogP3.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-iodo-5-propanoylbenzoate
CID 134641129
ethyl 3-ethoxy-5-propanoylbenzoate
CID 134642064
1-(3-amino-5-methylsulfanylphenyl)propan-1-one
CID 131194880
ethyl 3-nitro-5-propanoylbenzoate
CID 134644321
ethyl 3,5-difluoro-4-methylsulfanylbenzoate
CID 164893632
ethyl 4-hydroxy-6-methylsulfanylnaphthalene-2-carboxylate
CID 73013817
ethyl 3-amino-5-ethylsulfanylbenzoate
CID 69357378
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 4-amino-3,5-difluorobenzoate
CID 90041574
diethyl 5-(methylamino)benzene-1,3-dicarboxylate
CID 101449112
ethyl 3-(3-chloropropanoyl)-5-iodobenzoate
CID 134642712
ethyl 3-acetyl-5-(4-hydroxybutanoyl)benzoate
CID 58035777

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methylsulfanyl-5-propanoylbenzoate?
The IUPAC name of ethyl 3-methylsulfanyl-5-propanoylbenzoate (CID 134641941) is ethyl 3-methylsulfanyl-5-propanoylbenzoate.
What is the SMILES notation for ethyl 3-methylsulfanyl-5-propanoylbenzoate?
The canonical SMILES for ethyl 3-methylsulfanyl-5-propanoylbenzoate is CCOC(=O)c1cc(SC)cc(C(=O)CC)c1.
What is the InChIKey of ethyl 3-methylsulfanyl-5-propanoylbenzoate?
The InChIKey is LAZPWLURVWWTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-4-12(14)9-6-10(13(15)16-5-2)8-11(7-9)17-3/h6-8H,4-5H2,1-3H3.
What are the key properties of ethyl 3-methylsulfanyl-5-propanoylbenzoate?
ethyl 3-methylsulfanyl-5-propanoylbenzoate has a molecular weight of 252.33 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylsulfanyl-5-propanoylbenzoate is sourced from PubChem (CID 134641941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).