O-ethyl [2-(2,4-difluoro-5-methylphenyl)-2-oxoethyl]sulfanylmethanethioate

C12H12F2O2S2 — CID 102507259

IUPACO-ethyl [2-(2,4-difluoro-5-methylphenyl)-2-oxoethyl]sulfanylmethanethioate
SMILESCCOC(=S)SCC(=O)c1cc(C)c(F)cc1F
InChIInChI=1S/C12H12F2O2S2/c1-3-16-12(17)18-6-11(15)8-4-7(2)9(13)5-10(8)14/h4-5H,3,6H2,1-2H3
InChIKeyOIIKHOACXAMBHI-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.51
Rot. Bonds4

About O-ethyl [2-(2,4-difluoro-5-methylphenyl)-2-oxoethyl]sulfanylmethanethioate

O-ethyl [2-(2,4-difluoro-5-methylphenyl)-2-oxoethyl]sulfanylmethanethioate (PubChem CID 102507259) has the molecular formula C12H12F2O2S2 and a molecular weight of 290.36 g/mol. Its IUPAC name is O-ethyl [2-(2,4-difluoro-5-methylphenyl)-2-oxoethyl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [2-(2,4-difluoro-5-methylphenyl)-2-oxoethyl]sulfanylmethanethioate
PubChem CID102507259
Molecular FormulaC12H12F2O2S2
Molecular Weight290.36 g/mol
Exact Mass290.02
IUPAC NameO-ethyl [2-(2,4-difluoro-5-methylphenyl)-2-oxoethyl]sulfanylmethanethioate
SMILESCCOC(=S)SCC(=O)c1cc(C)c(F)cc1F
InChIInChI=1S/C12H12F2O2S2/c1-3-16-12(17)18-6-11(15)8-4-7(2)9(13)5-10(8)14/h4-5H,3,6H2,1-2H3
InChIKeyOIIKHOACXAMBHI-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2,4-difluoro-5-methylphenyl)-3-oxopropanoate
CID 156848320
1-(2,4-difluoro-5-methylphenyl)-2-ethoxyethanone
CID 115783021
ethyl 3,3-dichloro-2-(2,4-difluoro-5-methylphenyl)prop-2-enoate
CID 118684300
2-[2-(2,4-difluoro-5-methylphenyl)-2-oxoethoxy]acetic acid
CID 79732569
1-(2,4-difluoro-5-methylphenyl)-2-methylsulfonylethanone
CID 79731711
1-(2,4-difluoro-5-methylphenyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 114966095
2,4-difluoro-N-methoxy-5-methylbenzamide
CID 23394047
1-(2,4-difluoro-5-methylphenyl)-2-(5-ethylthiophen-2-yl)ethanone
CID 114967794
4-fluoro-2,5-dimethylbenzamide
CID 119025196
1-(2,4-difluoro-5-methylphenyl)-2-(1,3-dioxolan-2-yl)ethanone
CID 130817073
ethyl 2-cyano-4-fluoro-5-methylbenzoate
CID 172648981
ethyl 3-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate
CID 156848780

Frequently Asked Questions

What is the IUPAC name of O-ethyl [2-(2,4-difluoro-5-methylphenyl)-2-oxoethyl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [2-(2,4-difluoro-5-methylphenyl)-2-oxoethyl]sulfanylmethanethioate (CID 102507259) is O-ethyl [2-(2,4-difluoro-5-methylphenyl)-2-oxoethyl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [2-(2,4-difluoro-5-methylphenyl)-2-oxoethyl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [2-(2,4-difluoro-5-methylphenyl)-2-oxoethyl]sulfanylmethanethioate is CCOC(=S)SCC(=O)c1cc(C)c(F)cc1F.
What is the InChIKey of O-ethyl [2-(2,4-difluoro-5-methylphenyl)-2-oxoethyl]sulfanylmethanethioate?
The InChIKey is OIIKHOACXAMBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O2S2/c1-3-16-12(17)18-6-11(15)8-4-7(2)9(13)5-10(8)14/h4-5H,3,6H2,1-2H3.
What are the key properties of O-ethyl [2-(2,4-difluoro-5-methylphenyl)-2-oxoethyl]sulfanylmethanethioate?
O-ethyl [2-(2,4-difluoro-5-methylphenyl)-2-oxoethyl]sulfanylmethanethioate has a molecular weight of 290.36 g/mol, XLogP of 3.51, 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-difluoro-5-methylphenyl)-2-oxoethyl]sulfanylmethanethioate is sourced from PubChem (CID 102507259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).