1-(2,6-difluorophenyl)ethyl 4-methylsulfanylbenzoate

C16H14F2O2S — CID 91724923

IUPAC1-(2,6-difluorophenyl)ethyl 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OC(C)c2c(F)cccc2F)cc1
InChIInChI=1S/C16H14F2O2S/c1-10(15-13(17)4-3-5-14(15)18)20-16(19)11-6-8-12(21-2)9-7-11/h3-10H,1-2H3
InChIKeyNJXVPUSXNDCSHK-UHFFFAOYSA-N
MW308.35 g/mol
LogP4.60
Rot. Bonds4

About 1-(2,6-difluorophenyl)ethyl 4-methylsulfanylbenzoate

1-(2,6-difluorophenyl)ethyl 4-methylsulfanylbenzoate (PubChem CID 91724923) has the molecular formula C16H14F2O2S and a molecular weight of 308.35 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)ethyl 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)ethyl 4-methylsulfanylbenzoate
PubChem CID91724923
Molecular FormulaC16H14F2O2S
Molecular Weight308.35 g/mol
Exact Mass308.07
IUPAC Name1-(2,6-difluorophenyl)ethyl 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OC(C)c2c(F)cccc2F)cc1
InChIInChI=1S/C16H14F2O2S/c1-10(15-13(17)4-3-5-14(15)18)20-16(19)11-6-8-12(21-2)9-7-11/h3-10H,1-2H3
InChIKeyNJXVPUSXNDCSHK-UHFFFAOYSA-N
XLogP4.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

MF-tricyclic
CID 127923
Benzoic acid, 2-(methylthio)-, methyl ester
CID 279586
Methyl 4-(methylthio)benzoate
CID 123201
3-(3-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5H-furan-2-one
CID 9923656
2(5H)-Furanone, 3-(4-fluorophenyl)-4-[4-(methylsulfonyl)phenyl]-
CID 10830394
3-(4-Fluoro-phenyl)-5-isopropoxy-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 21472742
Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
CID 77592
Dimethyl 4,4'-sulphonyldibenzoate
CID 77583
(3Z)-3-[(4-methylsulfanylphenyl)methylene]isobenzofuran-1-one
CID 15959074
3-(4-methylsulfinylphenyl)-4-phenyl-2H-furan-5-one
CID 9948196
4-[4-(methylsulfinyl)phenyl]-3-phenylfuran-2-(5H)-one
CID 44411662
3-[4-[(S)-methylsulfinyl]phenyl]-4-phenyl-2H-furan-5-one
CID 67288784

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)ethyl 4-methylsulfanylbenzoate?
The IUPAC name of 1-(2,6-difluorophenyl)ethyl 4-methylsulfanylbenzoate (CID 91724923) is 1-(2,6-difluorophenyl)ethyl 4-methylsulfanylbenzoate.
What is the SMILES notation for 1-(2,6-difluorophenyl)ethyl 4-methylsulfanylbenzoate?
The canonical SMILES for 1-(2,6-difluorophenyl)ethyl 4-methylsulfanylbenzoate is CSc1ccc(C(=O)OC(C)c2c(F)cccc2F)cc1.
What is the InChIKey of 1-(2,6-difluorophenyl)ethyl 4-methylsulfanylbenzoate?
The InChIKey is NJXVPUSXNDCSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2O2S/c1-10(15-13(17)4-3-5-14(15)18)20-16(19)11-6-8-12(21-2)9-7-11/h3-10H,1-2H3.
What are the key properties of 1-(2,6-difluorophenyl)ethyl 4-methylsulfanylbenzoate?
1-(2,6-difluorophenyl)ethyl 4-methylsulfanylbenzoate has a molecular weight of 308.35 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)ethyl 4-methylsulfanylbenzoate is sourced from PubChem (CID 91724923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).