ethyl 3-(2,5-dimethylphenyl)sulfanylpropanoate

C13H18O2S — CID 43242907

IUPACethyl 3-(2,5-dimethylphenyl)sulfanylpropanoate
SMILESCCOC(=O)CCSc1cc(C)ccc1C
InChIInChI=1S/C13H18O2S/c1-4-15-13(14)7-8-16-12-9-10(2)5-6-11(12)3/h5-6,9H,4,7-8H2,1-3H3
InChIKeyBYLHAOMVNBVELV-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.35
Rot. Bonds5

About ethyl 3-(2,5-dimethylphenyl)sulfanylpropanoate

ethyl 3-(2,5-dimethylphenyl)sulfanylpropanoate (PubChem CID 43242907) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is ethyl 3-(2,5-dimethylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-(2,5-dimethylphenyl)sulfanylpropanoate
PubChem CID43242907
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Nameethyl 3-(2,5-dimethylphenyl)sulfanylpropanoate
SMILESCCOC(=O)CCSc1cc(C)ccc1C
InChIInChI=1S/C13H18O2S/c1-4-15-13(14)7-8-16-12-9-10(2)5-6-11(12)3/h5-6,9H,4,7-8H2,1-3H3
InChIKeyBYLHAOMVNBVELV-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,5-dimethylphenyl)sulfanylbutan-2-one
CID 43226054
ethyl 3-(2-amino-5-fluorophenyl)sulfanylpropanoate
CID 79147797
ethyl 3-(2-amino-4-chlorophenyl)sulfanylpropanoate
CID 61319245
2-[3-(2,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid
CID 82042807
4-(2,5-dimethylphenyl)sulfanylbutan-2-amine
CID 64650590
ethyl 3-[4-fluoro-2-(2-fluorophenyl)phenyl]sulfanylpropanoate
CID 50992625
S-(2,5-dimethylphenyl) carbamothioate
CID 117035966
2-[2-(2,5-dimethylphenyl)sulfanylethoxy]ethanamine
CID 94684706
ethyl 4-(4-methylphenyl)sulfanylbutanoate
CID 13142857
ethyl 3-[(2,5-dimethylphenyl)methylamino]propanoate
CID 23052926
ethyl 3-[4-(aminomethyl)phenyl]sulfanylpropanoate
CID 69208955
[(1S)-1-(2,4-dimethylphenyl)-3-ethoxy-3-oxopropyl]azanium
CID 7046984

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,5-dimethylphenyl)sulfanylpropanoate?
The IUPAC name of ethyl 3-(2,5-dimethylphenyl)sulfanylpropanoate (CID 43242907) is ethyl 3-(2,5-dimethylphenyl)sulfanylpropanoate.
What is the SMILES notation for ethyl 3-(2,5-dimethylphenyl)sulfanylpropanoate?
The canonical SMILES for ethyl 3-(2,5-dimethylphenyl)sulfanylpropanoate is CCOC(=O)CCSc1cc(C)ccc1C.
What is the InChIKey of ethyl 3-(2,5-dimethylphenyl)sulfanylpropanoate?
The InChIKey is BYLHAOMVNBVELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-4-15-13(14)7-8-16-12-9-10(2)5-6-11(12)3/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of ethyl 3-(2,5-dimethylphenyl)sulfanylpropanoate?
ethyl 3-(2,5-dimethylphenyl)sulfanylpropanoate has a molecular weight of 238.35 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,5-dimethylphenyl)sulfanylpropanoate is sourced from PubChem (CID 43242907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).