methyl 2-(2,6-difluoro-4-propylsulfanylphenoxy)acetate

C12H14F2O3S — CID 163532551

IUPACmethyl 2-(2,6-difluoro-4-propylsulfanylphenoxy)acetate
SMILESCCCSc1cc(F)c(OCC(=O)OC)c(F)c1
InChIInChI=1S/C12H14F2O3S/c1-3-4-18-8-5-9(13)12(10(14)6-8)17-7-11(15)16-2/h5-6H,3-4,7H2,1-2H3
InChIKeyDUFORVBPQJJMBP-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.02
Rot. Bonds6

About methyl 2-(2,6-difluoro-4-propylsulfanylphenoxy)acetate

methyl 2-(2,6-difluoro-4-propylsulfanylphenoxy)acetate (PubChem CID 163532551) has the molecular formula C12H14F2O3S and a molecular weight of 276.30 g/mol. Its IUPAC name is methyl 2-(2,6-difluoro-4-propylsulfanylphenoxy)acetate.

Molecular Properties

Compound Namemethyl 2-(2,6-difluoro-4-propylsulfanylphenoxy)acetate
PubChem CID163532551
Molecular FormulaC12H14F2O3S
Molecular Weight276.30 g/mol
Exact Mass276.06
IUPAC Namemethyl 2-(2,6-difluoro-4-propylsulfanylphenoxy)acetate
SMILESCCCSc1cc(F)c(OCC(=O)OC)c(F)c1
InChIInChI=1S/C12H14F2O3S/c1-3-4-18-8-5-9(13)12(10(14)6-8)17-7-11(15)16-2/h5-6H,3-4,7H2,1-2H3
InChIKeyDUFORVBPQJJMBP-UHFFFAOYSA-N
XLogP3.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Propanoic acid, 2-methyl-2-(4-((trifluoromethyl)thio)phenoxy)-, ethyl ester
CID 213286
Propanoic acid, 2-methyl-2-(4-((trifluoromethyl)sulfonyl)phenoxy)-, ethyl ester
CID 213319
[4-(Methylthio)phenoxy]acetic acid
CID 5084290
Acetic acid, 2-(4-(methylsulfonyl)phenoxy)-
CID 179540
(4-Methylsulfanylphenyl) acetate
CID 314901
Propanoic acid, 2,2'-(thiobis(4,1-phenyleneoxy))bis(2-methyl-, diethyl ester
CID 3052850
2-[4-(Methylsulfanyl)phenoxy]propanoic acid
CID 21317118
(2R)-2-[(4-methylsulfanylphenoxy)methyl]-2,3-dihydropyran-6-one
CID 162668469
Acetic acid, fluoro[(4-methoxyphenyl)thio]-, ethyl ester
CID 10083179
[(4-Ethoxyphenyl)thio]acetic acid
CID 2474268
Ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371
4-(Methylmercapto)phenol, trifluoroacetate
CID 91716597

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,6-difluoro-4-propylsulfanylphenoxy)acetate?
The IUPAC name of methyl 2-(2,6-difluoro-4-propylsulfanylphenoxy)acetate (CID 163532551) is methyl 2-(2,6-difluoro-4-propylsulfanylphenoxy)acetate.
What is the SMILES notation for methyl 2-(2,6-difluoro-4-propylsulfanylphenoxy)acetate?
The canonical SMILES for methyl 2-(2,6-difluoro-4-propylsulfanylphenoxy)acetate is CCCSc1cc(F)c(OCC(=O)OC)c(F)c1.
What is the InChIKey of methyl 2-(2,6-difluoro-4-propylsulfanylphenoxy)acetate?
The InChIKey is DUFORVBPQJJMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O3S/c1-3-4-18-8-5-9(13)12(10(14)6-8)17-7-11(15)16-2/h5-6H,3-4,7H2,1-2H3.
What are the key properties of methyl 2-(2,6-difluoro-4-propylsulfanylphenoxy)acetate?
methyl 2-(2,6-difluoro-4-propylsulfanylphenoxy)acetate has a molecular weight of 276.30 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,6-difluoro-4-propylsulfanylphenoxy)acetate is sourced from PubChem (CID 163532551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).