2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-oxathiane

C13H14F2OS2 — CID 20692873

IUPAC2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-oxathiane
SMILESCSC1COC(/C=C/c2ccc(F)cc2F)SC1
InChIInChI=1S/C13H14F2OS2/c1-17-11-7-16-13(18-8-11)5-3-9-2-4-10(14)6-12(9)15/h2-6,11,13H,7-8H2,1H3/b5-3+
InChIKeyHCKDKCGQFYCUHR-HWKANZROSA-N
MW288.38 g/mol
LogP3.80
Rot. Bonds3

About 2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-oxathiane

2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-oxathiane (PubChem CID 20692873) has the molecular formula C13H14F2OS2 and a molecular weight of 288.38 g/mol. Its IUPAC name is 2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-oxathiane.

Molecular Properties

Compound Name2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-oxathiane
PubChem CID20692873
Molecular FormulaC13H14F2OS2
Molecular Weight288.38 g/mol
Exact Mass288.05
IUPAC Name2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-oxathiane
SMILESCSC1COC(/C=C/c2ccc(F)cc2F)SC1
InChIInChI=1S/C13H14F2OS2/c1-17-11-7-16-13(18-8-11)5-3-9-2-4-10(14)6-12(9)15/h2-6,11,13H,7-8H2,1H3/b5-3+
InChIKeyHCKDKCGQFYCUHR-HWKANZROSA-N
XLogP3.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,4-dimethyl-2-[(E)-2-phenylethenyl]-1,3-oxathiane
CID 10889861
Benzylthioather
CID 121217266
2-(4-Fluorophenyl)-1,3-oxathiane
CID 15722047
2-(2-Fluorophenyl)-1,3-oxathiane
CID 15722051
O-butyl (3-fluorophenyl)methylsulfanylmethanethioate
CID 11276931
2-[2-(3,4-Difluorophenyl)-1,1-difluoroethyl]-5-propoxy-1,3-dithiane
CID 18344122
O-(2-methylpropyl) (3-fluorophenyl)methylsulfanylmethanethioate
CID 18511871
2-[(E)-2-(3,5-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-dioxane
CID 20692877
2-[(1E,3E)-4-(2,4-difluorophenyl)buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane
CID 20692921
5-methylsulfanyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]oxane
CID 20693008
1-(3-Ethoxy-1,2-difluoroprop-1-enyl)-2-fluorobenzene
CID 54250665
5-(Methoxymethyl)-4-phenyl-2-(trifluoromethyl)-2,3-dihydrothiophene
CID 70863282

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-oxathiane?
The IUPAC name of 2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-oxathiane (CID 20692873) is 2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-oxathiane.
What is the SMILES notation for 2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-oxathiane?
The canonical SMILES for 2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-oxathiane is CSC1COC(/C=C/c2ccc(F)cc2F)SC1.
What is the InChIKey of 2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-oxathiane?
The InChIKey is HCKDKCGQFYCUHR-HWKANZROSA-N. The full InChI is InChI=1S/C13H14F2OS2/c1-17-11-7-16-13(18-8-11)5-3-9-2-4-10(14)6-12(9)15/h2-6,11,13H,7-8H2,1H3/b5-3+.
What are the key properties of 2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-oxathiane?
2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-oxathiane has a molecular weight of 288.38 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-oxathiane is sourced from PubChem (CID 20692873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).