O-ethyl [2-(2,4-difluorophenyl)-2-oxoethyl]sulfanylmethanethioate

C11H10F2O2S2 — CID 11108608

IUPACO-ethyl [2-(2,4-difluorophenyl)-2-oxoethyl]sulfanylmethanethioate
SMILESCCOC(=S)SCC(=O)c1ccc(F)cc1F
InChIInChI=1S/C11H10F2O2S2/c1-2-15-11(16)17-6-10(14)8-4-3-7(12)5-9(8)13/h3-5H,2,6H2,1H3
InChIKeyNCZKJZQWIREAMY-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.20
Rot. Bonds4

About O-ethyl [2-(2,4-difluorophenyl)-2-oxoethyl]sulfanylmethanethioate

O-ethyl [2-(2,4-difluorophenyl)-2-oxoethyl]sulfanylmethanethioate (PubChem CID 11108608) has the molecular formula C11H10F2O2S2 and a molecular weight of 276.33 g/mol. Its IUPAC name is O-ethyl [2-(2,4-difluorophenyl)-2-oxoethyl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [2-(2,4-difluorophenyl)-2-oxoethyl]sulfanylmethanethioate
PubChem CID11108608
Molecular FormulaC11H10F2O2S2
Molecular Weight276.33 g/mol
Exact Mass276.01
IUPAC NameO-ethyl [2-(2,4-difluorophenyl)-2-oxoethyl]sulfanylmethanethioate
SMILESCCOC(=S)SCC(=O)c1ccc(F)cc1F
InChIInChI=1S/C11H10F2O2S2/c1-2-15-11(16)17-6-10(14)8-4-3-7(12)5-9(8)13/h3-5H,2,6H2,1H3
InChIKeyNCZKJZQWIREAMY-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl [2-(2,4-difluorophenyl)-2-oxoethyl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [2-(2,4-difluorophenyl)-2-oxoethyl]sulfanylmethanethioate (CID 11108608) is O-ethyl [2-(2,4-difluorophenyl)-2-oxoethyl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [2-(2,4-difluorophenyl)-2-oxoethyl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [2-(2,4-difluorophenyl)-2-oxoethyl]sulfanylmethanethioate is CCOC(=S)SCC(=O)c1ccc(F)cc1F.
What is the InChIKey of O-ethyl [2-(2,4-difluorophenyl)-2-oxoethyl]sulfanylmethanethioate?
The InChIKey is NCZKJZQWIREAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O2S2/c1-2-15-11(16)17-6-10(14)8-4-3-7(12)5-9(8)13/h3-5H,2,6H2,1H3.
What are the key properties of O-ethyl [2-(2,4-difluorophenyl)-2-oxoethyl]sulfanylmethanethioate?
O-ethyl [2-(2,4-difluorophenyl)-2-oxoethyl]sulfanylmethanethioate has a molecular weight of 276.33 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [2-(2,4-difluorophenyl)-2-oxoethyl]sulfanylmethanethioate is sourced from PubChem (CID 11108608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).