ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate

C13H18O2S — CID 4114055

IUPACethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate
SMILESCCOC(=O)C(C)(C)Cc1ccc(S)cc1
InChIInChI=1S/C13H18O2S/c1-4-15-12(14)13(2,3)9-10-5-7-11(16)8-6-10/h5-8,16H,4,9H2,1-3H3
InChIKeyGARCOZSVVMBQFJ-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.11
Rot. Bonds4

About ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate

ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate (PubChem CID 4114055) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate
PubChem CID4114055
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Nameethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate
SMILESCCOC(=O)C(C)(C)Cc1ccc(S)cc1
InChIInChI=1S/C13H18O2S/c1-4-15-12(14)13(2,3)9-10-5-7-11(16)8-6-10/h5-8,16H,4,9H2,1-3H3
InChIKeyGARCOZSVVMBQFJ-UHFFFAOYSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]acetic acid
CID 45116515
ethyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate
CID 19957550
methyl 4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)benzoate
CID 125467449
ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate
CID 59753140
2,2-dimethyl-3-(4-sulfanylphenyl)propanoic acid
CID 3354333
ethyl 2,2-dimethyl-3-thiophen-3-ylpropanoate
CID 176838352
ethyl 3-(3-ethylphenyl)-2,2-dimethylpropanoate
CID 129262497
ethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate
CID 15721442
3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 103973782
2-amino-2-methyl-3-(4-sulfanylphenyl)propanoic acid
CID 123948298
diethyl 2-acetamido-2-[2-(4-sulfanylphenyl)ethyl]propanedioate
CID 10807990
diethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methyl]-2-methylpropanedioate
CID 10498038

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate?
The IUPAC name of ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate (CID 4114055) is ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate.
What is the SMILES notation for ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate?
The canonical SMILES for ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate is CCOC(=O)C(C)(C)Cc1ccc(S)cc1.
What is the InChIKey of ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate?
The InChIKey is GARCOZSVVMBQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-4-15-12(14)13(2,3)9-10-5-7-11(16)8-6-10/h5-8,16H,4,9H2,1-3H3.
What are the key properties of ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate?
ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate has a molecular weight of 238.35 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate is sourced from PubChem (CID 4114055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).