ethyl 2-(3,4-difluorophenyl)sulfanyl-2-methylpropanoate

C12H14F2O2S — CID 116853899

IUPACethyl 2-(3,4-difluorophenyl)sulfanyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2O2S/c1-4-16-11(15)12(2,3)17-8-5-6-9(13)10(14)7-8/h5-7H,4H2,1-3H3
InChIKeyRLIUPEHWWSDWDS-UHFFFAOYSA-N
MW260.30 g/mol
LogP3.40
Rot. Bonds4

About ethyl 2-(3,4-difluorophenyl)sulfanyl-2-methylpropanoate

ethyl 2-(3,4-difluorophenyl)sulfanyl-2-methylpropanoate (PubChem CID 116853899) has the molecular formula C12H14F2O2S and a molecular weight of 260.30 g/mol. Its IUPAC name is ethyl 2-(3,4-difluorophenyl)sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(3,4-difluorophenyl)sulfanyl-2-methylpropanoate
PubChem CID116853899
Molecular FormulaC12H14F2O2S
Molecular Weight260.30 g/mol
Exact Mass260.07
IUPAC Nameethyl 2-(3,4-difluorophenyl)sulfanyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2O2S/c1-4-16-11(15)12(2,3)17-8-5-6-9(13)10(14)7-8/h5-7H,4H2,1-3H3
InChIKeyRLIUPEHWWSDWDS-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-(3,4-difluorophenyl)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-methoxyphenyl)sulfanyl-2-methylpropanoate
CID 68832027
2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)sulfanylphenyl]acetic acid
CID 82365864
ethyl (2S)-2-(3,4-difluorophenyl)-2-hydroxypropanoate
CID 94376533
ethyl 2-(3,4-difluorophenyl)-2-hydroxypropanoate
CID 62215035
ethyl 2-methyl-2-(1H-pyrrol-3-ylsulfanyl)propanoate
CID 116853901
ethyl 2-methyl-2-(2-methylphenyl)sulfanylpropanoate;dihydrate
CID 143618447
ethyl 2-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylpropanoate
CID 3055451
ethyl 2-amino-5-(3,4-difluorophenyl)sulfanylbenzoate
CID 63423696
ethyl (3S)-3-(3,4-difluorophenyl)-3-hydroxybutanoate
CID 94425144
ethyl 2-(aminomethyl)-2-[(3,4-difluorophenyl)methyl]-3-methylbutanoate
CID 106488610
ethyl 2-(3,4-difluorophenyl)-2-methylpent-4-enoate
CID 117049214
ethyl 2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoate
CID 64721123

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-difluorophenyl)sulfanyl-2-methylpropanoate?
The IUPAC name of ethyl 2-(3,4-difluorophenyl)sulfanyl-2-methylpropanoate (CID 116853899) is ethyl 2-(3,4-difluorophenyl)sulfanyl-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(3,4-difluorophenyl)sulfanyl-2-methylpropanoate?
The canonical SMILES for ethyl 2-(3,4-difluorophenyl)sulfanyl-2-methylpropanoate is CCOC(=O)C(C)(C)Sc1ccc(F)c(F)c1.
What is the InChIKey of ethyl 2-(3,4-difluorophenyl)sulfanyl-2-methylpropanoate?
The InChIKey is RLIUPEHWWSDWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2S/c1-4-16-11(15)12(2,3)17-8-5-6-9(13)10(14)7-8/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 2-(3,4-difluorophenyl)sulfanyl-2-methylpropanoate?
ethyl 2-(3,4-difluorophenyl)sulfanyl-2-methylpropanoate has a molecular weight of 260.30 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-difluorophenyl)sulfanyl-2-methylpropanoate is sourced from PubChem (CID 116853899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).