2-[butylsulfanyl(difluoro)methyl]-2-(2,4-difluorophenyl)oxirane

C13H14F4OS — CID 10517872

IUPAC2-[butylsulfanyl(difluoro)methyl]-2-(2,4-difluorophenyl)oxirane
SMILESCCCCSC(F)(F)C1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C13H14F4OS/c1-2-3-6-19-13(16,17)12(8-18-12)10-5-4-9(14)7-11(10)15/h4-5,7H,2-3,6,8H2,1H3
InChIKeyLZRBIVGWUPFSMD-UHFFFAOYSA-N
MW294.31 g/mol
LogP4.32
Rot. Bonds6

About 2-[butylsulfanyl(difluoro)methyl]-2-(2,4-difluorophenyl)oxirane

2-[butylsulfanyl(difluoro)methyl]-2-(2,4-difluorophenyl)oxirane (PubChem CID 10517872) has the molecular formula C13H14F4OS and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[butylsulfanyl(difluoro)methyl]-2-(2,4-difluorophenyl)oxirane.

Molecular Properties

Compound Name2-[butylsulfanyl(difluoro)methyl]-2-(2,4-difluorophenyl)oxirane
PubChem CID10517872
Molecular FormulaC13H14F4OS
Molecular Weight294.31 g/mol
Exact Mass294.07
IUPAC Name2-[butylsulfanyl(difluoro)methyl]-2-(2,4-difluorophenyl)oxirane
SMILESCCCCSC(F)(F)C1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C13H14F4OS/c1-2-3-6-19-13(16,17)12(8-18-12)10-5-4-9(14)7-11(10)15/h4-5,7H,2-3,6,8H2,1H3
InChIKeyLZRBIVGWUPFSMD-UHFFFAOYSA-N
XLogP4.32
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-2-phenyl-1,3-oxathiolane
CID 101132
2-Methyl-2-[4-(trifluoromethyl)phenyl]oxirane
CID 16735287
2-Phenyl-2-(trifluoromethyl)oxirane
CID 11030560
Pentafluoro-(2-methoxy-2-phenylpropyl)-lambda6-sulfane
CID 155192023
pentafluoro-[(Z)-(5-methyl-5-phenyloxolan-3-ylidene)methyl]-lambda6-sulfane
CID 166441949
2-Ethyl-2-(4-fluorophenyl)oxirane
CID 59455262
2-Phenylpentafluoropropene oxide
CID 14874563
2-(4-Fluorophenyl)-2-methyloxirane
CID 17869486
2-(2,4-Difluorophenyl)-2-methyloxirane
CID 19708648
(2S)-2-(4-fluorophenyl)-2-methyloxirane
CID 28296685
2-(3,5-Difluorophenyl)-2-methyloxirane
CID 46934014
2-(2,3-Difluorophenyl)-2-ethenyloxirane
CID 59303498

Frequently Asked Questions

What is the IUPAC name of 2-[butylsulfanyl(difluoro)methyl]-2-(2,4-difluorophenyl)oxirane?
The IUPAC name of 2-[butylsulfanyl(difluoro)methyl]-2-(2,4-difluorophenyl)oxirane (CID 10517872) is 2-[butylsulfanyl(difluoro)methyl]-2-(2,4-difluorophenyl)oxirane.
What is the SMILES notation for 2-[butylsulfanyl(difluoro)methyl]-2-(2,4-difluorophenyl)oxirane?
The canonical SMILES for 2-[butylsulfanyl(difluoro)methyl]-2-(2,4-difluorophenyl)oxirane is CCCCSC(F)(F)C1(c2ccc(F)cc2F)CO1.
What is the InChIKey of 2-[butylsulfanyl(difluoro)methyl]-2-(2,4-difluorophenyl)oxirane?
The InChIKey is LZRBIVGWUPFSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4OS/c1-2-3-6-19-13(16,17)12(8-18-12)10-5-4-9(14)7-11(10)15/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of 2-[butylsulfanyl(difluoro)methyl]-2-(2,4-difluorophenyl)oxirane?
2-[butylsulfanyl(difluoro)methyl]-2-(2,4-difluorophenyl)oxirane has a molecular weight of 294.31 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butylsulfanyl(difluoro)methyl]-2-(2,4-difluorophenyl)oxirane is sourced from PubChem (CID 10517872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).