ethyl 3,5-difluoro-4-methylsulfanylbenzoate

C10H10F2O2S — CID 164893632

IUPACethyl 3,5-difluoro-4-methylsulfanylbenzoate
SMILESCCOC(=O)c1cc(F)c(SC)c(F)c1
InChIInChI=1S/C10H10F2O2S/c1-3-14-10(13)6-4-7(11)9(15-2)8(12)5-6/h4-5H,3H2,1-2H3
InChIKeyMMGWPVOSARPYJL-UHFFFAOYSA-N
MW232.25 g/mol
LogP2.86
Rot. Bonds3

About ethyl 3,5-difluoro-4-methylsulfanylbenzoate

ethyl 3,5-difluoro-4-methylsulfanylbenzoate (PubChem CID 164893632) has the molecular formula C10H10F2O2S and a molecular weight of 232.25 g/mol. Its IUPAC name is ethyl 3,5-difluoro-4-methylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 3,5-difluoro-4-methylsulfanylbenzoate
PubChem CID164893632
Molecular FormulaC10H10F2O2S
Molecular Weight232.25 g/mol
Exact Mass232.04
IUPAC Nameethyl 3,5-difluoro-4-methylsulfanylbenzoate
SMILESCCOC(=O)c1cc(F)c(SC)c(F)c1
InChIInChI=1S/C10H10F2O2S/c1-3-14-10(13)6-4-7(11)9(15-2)8(12)5-6/h4-5H,3H2,1-2H3
InChIKeyMMGWPVOSARPYJL-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-amino-3,5-difluorobenzoate
CID 90041574
ethyl 3-amino-4,5-difluorobenzoate
CID 130981577
ethyl 3,5-difluoro-4-(iodoamino)benzoate
CID 175243105
ethyl 3,5-difluoro-4-(trifluoromethoxy)benzoate
CID 171065916
ethyl 4-bromo-3-fluoro-5-hydroxybenzoate
CID 131124712
ethyl 3-bromo-4-chloro-5-fluorobenzoate
CID 50997980
ethyl 3-methylsulfanyl-5-propanoylbenzoate
CID 134641941
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
ethyl 4-cyano-3-fluoro-5-methoxybenzoate
CID 134644139
ethyl 3,5-difluoro-4-phenylmethoxybenzoate
CID 165353841
propyl 3,4,5-trifluorobenzoate
CID 63186256
ethyl 3-ethoxy-4-fluoro-5-methylbenzoate
CID 164893368

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-difluoro-4-methylsulfanylbenzoate?
The IUPAC name of ethyl 3,5-difluoro-4-methylsulfanylbenzoate (CID 164893632) is ethyl 3,5-difluoro-4-methylsulfanylbenzoate.
What is the SMILES notation for ethyl 3,5-difluoro-4-methylsulfanylbenzoate?
The canonical SMILES for ethyl 3,5-difluoro-4-methylsulfanylbenzoate is CCOC(=O)c1cc(F)c(SC)c(F)c1.
What is the InChIKey of ethyl 3,5-difluoro-4-methylsulfanylbenzoate?
The InChIKey is MMGWPVOSARPYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O2S/c1-3-14-10(13)6-4-7(11)9(15-2)8(12)5-6/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 3,5-difluoro-4-methylsulfanylbenzoate?
ethyl 3,5-difluoro-4-methylsulfanylbenzoate has a molecular weight of 232.25 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-difluoro-4-methylsulfanylbenzoate is sourced from PubChem (CID 164893632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).