ethyl 2-(2,4-dimethylphenyl)sulfanylbutanoate

C14H20O2S — CID 60730907

IUPACethyl 2-(2,4-dimethylphenyl)sulfanylbutanoate
SMILESCCOC(=O)C(CC)Sc1ccc(C)cc1C
InChIInChI=1S/C14H20O2S/c1-5-12(14(15)16-6-2)17-13-8-7-10(3)9-11(13)4/h7-9,12H,5-6H2,1-4H3
InChIKeyWDAINQROSSOQQT-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.74
Rot. Bonds5

About ethyl 2-(2,4-dimethylphenyl)sulfanylbutanoate

ethyl 2-(2,4-dimethylphenyl)sulfanylbutanoate (PubChem CID 60730907) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is ethyl 2-(2,4-dimethylphenyl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-(2,4-dimethylphenyl)sulfanylbutanoate
PubChem CID60730907
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Nameethyl 2-(2,4-dimethylphenyl)sulfanylbutanoate
SMILESCCOC(=O)C(CC)Sc1ccc(C)cc1C
InChIInChI=1S/C14H20O2S/c1-5-12(14(15)16-6-2)17-13-8-7-10(3)9-11(13)4/h7-9,12H,5-6H2,1-4H3
InChIKeyWDAINQROSSOQQT-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(3,4-dimethylphenyl)sulfanylbutanoate
CID 60730667
diethyl 2-(2-amino-5-methylphenyl)sulfanylbutanedioate
CID 101356281
3-amino-3-(2,4-dimethylphenyl)sulfanylpropanoic acid
CID 117034735
ethyl 2-(2-amino-5-methoxyphenyl)sulfanylbutanoate
CID 79511079
ethyl (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoate
CID 864590
ethyl 2-(2-methylphenyl)sulfanylpentanoate
CID 79004796
ethyl 2-(4-chlorophenyl)sulfanylbutanoate
CID 11345949
2-amino-2-(2,4-dimethylphenyl)sulfanylethanol
CID 117034623
ethyl 2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate
CID 18561904
ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate
CID 102392309
ethyl (2S)-2-(4,6-dichloropyrimidin-2-yl)sulfanylbutanoate
CID 125472288
ethyl 2-thiophen-2-ylsulfanylbutanoate
CID 64661658

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4-dimethylphenyl)sulfanylbutanoate?
The IUPAC name of ethyl 2-(2,4-dimethylphenyl)sulfanylbutanoate (CID 60730907) is ethyl 2-(2,4-dimethylphenyl)sulfanylbutanoate.
What is the SMILES notation for ethyl 2-(2,4-dimethylphenyl)sulfanylbutanoate?
The canonical SMILES for ethyl 2-(2,4-dimethylphenyl)sulfanylbutanoate is CCOC(=O)C(CC)Sc1ccc(C)cc1C.
What is the InChIKey of ethyl 2-(2,4-dimethylphenyl)sulfanylbutanoate?
The InChIKey is WDAINQROSSOQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-5-12(14(15)16-6-2)17-13-8-7-10(3)9-11(13)4/h7-9,12H,5-6H2,1-4H3.
What are the key properties of ethyl 2-(2,4-dimethylphenyl)sulfanylbutanoate?
ethyl 2-(2,4-dimethylphenyl)sulfanylbutanoate has a molecular weight of 252.38 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4-dimethylphenyl)sulfanylbutanoate is sourced from PubChem (CID 60730907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).