ethyl 2-(3-methoxyphenyl)sulfanyl-2-methylpropanoate

C13H18O3S — CID 68832027

IUPACethyl 2-(3-methoxyphenyl)sulfanyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1cccc(OC)c1
InChIInChI=1S/C13H18O3S/c1-5-16-12(14)13(2,3)17-11-8-6-7-10(9-11)15-4/h6-9H,5H2,1-4H3
InChIKeyFHOFDKMLYTXKNA-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.13
Rot. Bonds5

About ethyl 2-(3-methoxyphenyl)sulfanyl-2-methylpropanoate

ethyl 2-(3-methoxyphenyl)sulfanyl-2-methylpropanoate (PubChem CID 68832027) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is ethyl 2-(3-methoxyphenyl)sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(3-methoxyphenyl)sulfanyl-2-methylpropanoate
PubChem CID68832027
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Nameethyl 2-(3-methoxyphenyl)sulfanyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1cccc(OC)c1
InChIInChI=1S/C13H18O3S/c1-5-16-12(14)13(2,3)17-11-8-6-7-10(9-11)15-4/h6-9H,5H2,1-4H3
InChIKeyFHOFDKMLYTXKNA-UHFFFAOYSA-N
XLogP3.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(3-methoxyphenyl)sulfanyl-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(3,4-difluorophenyl)sulfanyl-2-methylpropanoate
CID 116853899
ethyl 2-amino-2-cyclopropyl-3-(3-methoxyphenyl)sulfanylpropanoate
CID 63917282
O-ethyl (3-methoxyphenyl)sulfanylmethanethioate
CID 86037588
2,2-difluoro-2-(3-methoxyphenyl)sulfanylacetic acid
CID 81217752
2-(3-methoxyphenyl)sulfanylpropanedioic acid
CID 19596217
ethyl 2-methyl-2-(1H-pyrrol-3-ylsulfanyl)propanoate
CID 116853901
ethyl 3-amino-4-(3-methoxyphenyl)-2,2-dimethylbutanoate
CID 10934376
diethyl 4-(3-methoxyphenyl)sulfanylpyridine-2,6-dicarboxylate
CID 2746946
2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)sulfanylphenyl]acetic acid
CID 82365864
ethyl 2-(4-methoxyphenyl)-3-(3-methoxyphenyl)sulfanylpropanoate
CID 22123590
ethyl 2-methyl-2-(2-methylphenyl)sulfanylpropanoate;dihydrate
CID 143618447
S-(3-methoxyphenyl) N,N-diethylcarbamothioate
CID 10847603

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methoxyphenyl)sulfanyl-2-methylpropanoate?
The IUPAC name of ethyl 2-(3-methoxyphenyl)sulfanyl-2-methylpropanoate (CID 68832027) is ethyl 2-(3-methoxyphenyl)sulfanyl-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(3-methoxyphenyl)sulfanyl-2-methylpropanoate?
The canonical SMILES for ethyl 2-(3-methoxyphenyl)sulfanyl-2-methylpropanoate is CCOC(=O)C(C)(C)Sc1cccc(OC)c1.
What is the InChIKey of ethyl 2-(3-methoxyphenyl)sulfanyl-2-methylpropanoate?
The InChIKey is FHOFDKMLYTXKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-5-16-12(14)13(2,3)17-11-8-6-7-10(9-11)15-4/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 2-(3-methoxyphenyl)sulfanyl-2-methylpropanoate?
ethyl 2-(3-methoxyphenyl)sulfanyl-2-methylpropanoate has a molecular weight of 254.35 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methoxyphenyl)sulfanyl-2-methylpropanoate is sourced from PubChem (CID 68832027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).