pentafluoro-[(E)-(2-methyl-2-phenyloxan-4-ylidene)methyl]-λ6-sulfane

C13H15F5OS — CID 155191993

IUPACpentafluoro-[(E)-(2-methyl-2-phenyloxan-4-ylidene)methyl]-λ6-sulfane
SMILESCC1(c2ccccc2)C/C(=C/S(F)(F)(F)(F)F)CCO1
InChIInChI=1S/C13H15F5OS/c1-13(12-5-3-2-4-6-12)9-11(7-8-19-13)10-20(14,15,16,17)18/h2-6,10H,7-9H2,1H3/b11-10+
InChIKeyQZUXPZRCIPVCAB-ZHACJKMWSA-N
MW314.32 g/mol
LogP5.89
Rot. Bonds2

About pentafluoro-[(E)-(2-methyl-2-phenyloxan-4-ylidene)methyl]-λ6-sulfane

pentafluoro-[(E)-(2-methyl-2-phenyloxan-4-ylidene)methyl]-λ6-sulfane (PubChem CID 155191993) has the molecular formula C13H15F5OS and a molecular weight of 314.32 g/mol. Its IUPAC name is pentafluoro-[(E)-(2-methyl-2-phenyloxan-4-ylidene)methyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[(E)-(2-methyl-2-phenyloxan-4-ylidene)methyl]-λ6-sulfane
PubChem CID155191993
Molecular FormulaC13H15F5OS
Molecular Weight314.32 g/mol
Exact Mass314.08
IUPAC Namepentafluoro-[(E)-(2-methyl-2-phenyloxan-4-ylidene)methyl]-λ6-sulfane
SMILESCC1(c2ccccc2)C/C(=C/S(F)(F)(F)(F)F)CCO1
InChIInChI=1S/C13H15F5OS/c1-13(12-5-3-2-4-6-12)9-11(7-8-19-13)10-20(14,15,16,17)18/h2-6,10H,7-9H2,1H3/b11-10+
InChIKeyQZUXPZRCIPVCAB-ZHACJKMWSA-N
XLogP5.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.32
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of pentafluoro-[(E)-(2-methyl-2-phenyloxan-4-ylidene)methyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[(E)-(2-methyl-2-phenyloxan-4-ylidene)methyl]-λ6-sulfane (CID 155191993) is pentafluoro-[(E)-(2-methyl-2-phenyloxan-4-ylidene)methyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[(E)-(2-methyl-2-phenyloxan-4-ylidene)methyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[(E)-(2-methyl-2-phenyloxan-4-ylidene)methyl]-λ6-sulfane is CC1(c2ccccc2)C/C(=C/S(F)(F)(F)(F)F)CCO1.
What is the InChIKey of pentafluoro-[(E)-(2-methyl-2-phenyloxan-4-ylidene)methyl]-λ6-sulfane?
The InChIKey is QZUXPZRCIPVCAB-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H15F5OS/c1-13(12-5-3-2-4-6-12)9-11(7-8-19-13)10-20(14,15,16,17)18/h2-6,10H,7-9H2,1H3/b11-10+.
What are the key properties of pentafluoro-[(E)-(2-methyl-2-phenyloxan-4-ylidene)methyl]-λ6-sulfane?
pentafluoro-[(E)-(2-methyl-2-phenyloxan-4-ylidene)methyl]-λ6-sulfane has a molecular weight of 314.32 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[(E)-(2-methyl-2-phenyloxan-4-ylidene)methyl]-λ6-sulfane is sourced from PubChem (CID 155191993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).