[2-methylsulfanyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl] acetate

C11H9F5O2S — CID 23268160

IUPAC[2-methylsulfanyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl] acetate
SMILESCSCC(OC(C)=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H9F5O2S/c1-4(17)18-5(3-19-2)6-7(12)9(14)11(16)10(15)8(6)13/h5H,3H2,1-2H3
InChIKeyQJBVOVRGQBJOOL-UHFFFAOYSA-N
MW300.25 g/mol
LogP3.35
Rot. Bonds4

About [2-methylsulfanyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl] acetate

[2-methylsulfanyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl] acetate (PubChem CID 23268160) has the molecular formula C11H9F5O2S and a molecular weight of 300.25 g/mol. Its IUPAC name is [2-methylsulfanyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl] acetate.

Molecular Properties

Compound Name[2-methylsulfanyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl] acetate
PubChem CID23268160
Molecular FormulaC11H9F5O2S
Molecular Weight300.25 g/mol
Exact Mass300.02
IUPAC Name[2-methylsulfanyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl] acetate
SMILESCSCC(OC(C)=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H9F5O2S/c1-4(17)18-5(3-19-2)6-7(12)9(14)11(16)10(15)8(6)13/h5H,3H2,1-2H3
InChIKeyQJBVOVRGQBJOOL-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [2-methylsulfanyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-methylsulfanyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl] acetate?
The IUPAC name of [2-methylsulfanyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl] acetate (CID 23268160) is [2-methylsulfanyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl] acetate.
What is the SMILES notation for [2-methylsulfanyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl] acetate?
The canonical SMILES for [2-methylsulfanyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl] acetate is CSCC(OC(C)=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [2-methylsulfanyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl] acetate?
The InChIKey is QJBVOVRGQBJOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5O2S/c1-4(17)18-5(3-19-2)6-7(12)9(14)11(16)10(15)8(6)13/h5H,3H2,1-2H3.
What are the key properties of [2-methylsulfanyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl] acetate?
[2-methylsulfanyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl] acetate has a molecular weight of 300.25 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methylsulfanyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl] acetate is sourced from PubChem (CID 23268160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).