2-[difluoro-(4-methylphenyl)sulfanylmethyl]-2-(2,4-difluorophenyl)oxirane

C16H12F4OS — CID 10520310

IUPAC2-[difluoro-(4-methylphenyl)sulfanylmethyl]-2-(2,4-difluorophenyl)oxirane
SMILESCc1ccc(SC(F)(F)C2(c3ccc(F)cc3F)CO2)cc1
InChIInChI=1S/C16H12F4OS/c1-10-2-5-12(6-3-10)22-16(19,20)15(9-21-15)13-7-4-11(17)8-14(13)18/h2-8H,9H2,1H3
InChIKeyRWEIAJAOXXARCV-UHFFFAOYSA-N
MW328.33 g/mol
LogP4.88
Rot. Bonds4

About 2-[difluoro-(4-methylphenyl)sulfanylmethyl]-2-(2,4-difluorophenyl)oxirane

2-[difluoro-(4-methylphenyl)sulfanylmethyl]-2-(2,4-difluorophenyl)oxirane (PubChem CID 10520310) has the molecular formula C16H12F4OS and a molecular weight of 328.33 g/mol. Its IUPAC name is 2-[difluoro-(4-methylphenyl)sulfanylmethyl]-2-(2,4-difluorophenyl)oxirane.

Molecular Properties

Compound Name2-[difluoro-(4-methylphenyl)sulfanylmethyl]-2-(2,4-difluorophenyl)oxirane
PubChem CID10520310
Molecular FormulaC16H12F4OS
Molecular Weight328.33 g/mol
Exact Mass328.05
IUPAC Name2-[difluoro-(4-methylphenyl)sulfanylmethyl]-2-(2,4-difluorophenyl)oxirane
SMILESCc1ccc(SC(F)(F)C2(c3ccc(F)cc3F)CO2)cc1
InChIInChI=1S/C16H12F4OS/c1-10-2-5-12(6-3-10)22-16(19,20)15(9-21-15)13-7-4-11(17)8-14(13)18/h2-8H,9H2,1H3
InChIKeyRWEIAJAOXXARCV-UHFFFAOYSA-N
XLogP4.88
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

US9771320, Example 6
CID 118220811
1,1,1,3,3,3-Hexafluoro-2-(4-(p-tolylthio)phenyl)propan-2-ol
CID 52949995
2-[(Cyclopropylthio)(difluoro)methyl]-2-(2,4-difluorophenyl)oxirane
CID 10492826
2-[Difluoro(ethylthio)methyl]-2-(2,4-difluorophenyl)oxirane
CID 10825624
2-(2,4-Difluorophenyl)-2-[difluoro(thiophen-2-yl)methyl]oxirane
CID 10850870
(2R,3S)-2-Phenyl-3-((4-(trifluoromethyl)phenyl)thio)tetrahydro-2H-pyran
CID 85090297
1-Fluoro-4-[methoxy(phenyl)methyl]sulfanylbenzene
CID 102287417
[Difluoro(phenylmethoxy)methyl]sulfanylbenzene
CID 102528018
pentafluoro-[4-[(2S)-2-methoxy-2-phenylethyl]phenyl]-lambda6-sulfane
CID 135032127
(2S)-2-(4-methylsulfanylphenyl)-2-(trifluoromethyl)oxirane
CID 168335082
2-[Butylsulfanyl(difluoro)methyl]-2-(2,4-difluorophenyl)oxirane
CID 10517872
Oxirane, 2-[difluoro(methylthio)methyl]-2-phenyl-
CID 10536681

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(4-methylphenyl)sulfanylmethyl]-2-(2,4-difluorophenyl)oxirane?
The IUPAC name of 2-[difluoro-(4-methylphenyl)sulfanylmethyl]-2-(2,4-difluorophenyl)oxirane (CID 10520310) is 2-[difluoro-(4-methylphenyl)sulfanylmethyl]-2-(2,4-difluorophenyl)oxirane.
What is the SMILES notation for 2-[difluoro-(4-methylphenyl)sulfanylmethyl]-2-(2,4-difluorophenyl)oxirane?
The canonical SMILES for 2-[difluoro-(4-methylphenyl)sulfanylmethyl]-2-(2,4-difluorophenyl)oxirane is Cc1ccc(SC(F)(F)C2(c3ccc(F)cc3F)CO2)cc1.
What is the InChIKey of 2-[difluoro-(4-methylphenyl)sulfanylmethyl]-2-(2,4-difluorophenyl)oxirane?
The InChIKey is RWEIAJAOXXARCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4OS/c1-10-2-5-12(6-3-10)22-16(19,20)15(9-21-15)13-7-4-11(17)8-14(13)18/h2-8H,9H2,1H3.
What are the key properties of 2-[difluoro-(4-methylphenyl)sulfanylmethyl]-2-(2,4-difluorophenyl)oxirane?
2-[difluoro-(4-methylphenyl)sulfanylmethyl]-2-(2,4-difluorophenyl)oxirane has a molecular weight of 328.33 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(4-methylphenyl)sulfanylmethyl]-2-(2,4-difluorophenyl)oxirane is sourced from PubChem (CID 10520310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).